維生素K1(84-80-0)紅外圖譜(IR2)
InChI:InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey: MBWXNTAXLNYFJB-NKFFZRIASA-N
Smiles:C1(=O)C2=C(C=CC=C2)C(=O)C(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C1C
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Mass
MS-NW-1509
phylloquinone
C31H46O2 (Mass of molecular ion: 450)
Source Temperature: 230 °C
Sample Temperature: 260 °C
Direct, 75 eV
18.0 1.7
27.0 3.4
29.0 12.3
39.0 2.7
41.0 25.2
42.0 3.0
43.0 47.6
44.0 1.5
53.0 2.3
55.0 26.2
56.0 4.5
57.0 33.5
58.0 1.4
67.0 3.7
68.0 1.9
69.0 19.8
70.0 2.7
71.0 14.0
76.0 2.0
77.0 3.9
79.0 2.2
80.0 1.0
81.0 7.0
82.0 2.0
83.0 9.1
84.0 1.0
85.0 5.4
91.0 2.2
93.0 2.1
94.0 1.4
95.0 5.0
96.0 1.0
97.0 5.9
99.0 1.0
104.0 2.1
105.0 6.8
107.0 1.4
109.0 4.0
111.0 3.1
115.0 2.7
121.0 1.1
123.0 2.2
125.0 1.3
127.0 1.0
128.0 2.4
129.0 2.5
133.0 3.4
137.0 1.2
141.0 2.7
142.0 1.0
147.0 2.0
152.0 1.4
153.0 1.5
155.0 1.0
157.0 2.7
158.0 2.6
159.0 1.5
161.0 1.2
165.0 2.1
166.0 1.0
169.0 2.2
171.0 2.6
172.0 1.0
173.0 1.5
174.0 3.5
178.0 1.6
179.0 1.7
181.0 3.8
182.0 1.3
183.0 1.4
185.0 1.2
186.0 54.0
187.0 33.0
188.0 5.8
193.0 1.1
195.0 2.4
196.0 1.6
197.0 10.8
198.0 34.7
199.0 9.2
200.0 4.8
201.0 1.1
207.0 1.1
208.0 1.0
209.0 3.0
210.0 2.9
211.0 8.2
212.0 3.1
213.0 2.3
221.0 1.5
222.0 1.3
223.0 3.1
224.0 6.0
225.0 77.7
226.0 28.3
227.0 11.8
228.0 2.1
237.0 1.3
238.0 1.7
239.0 6.2
240.0 2.2
241.0 1.7
242.0 1.6
251.0 1.0
253.0 1.6
254.0 1.5
267.0 2.1
435.0 4.4
436.0 2.0
448.0 2.4
449.0 1.4
450.0 100.0
451.0 33.9
452.0 9.6
453.0 1.9
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
89.56 MHz |
| C31 H46 O2
|
0.02 ml : 0.5 ml CDCl3
|
| phylloquinone
|
 |
Assign. Shift(ppm)
A 8.03
B 7.65
C 5.012
D 3.356
E 2.177
F 1.95
G 1.780
J 1.73 to 0.95
K 0.86
L 0.83
|
Hz ppm Int.
725.19 8.098 109
724.25 8.087 57
722.13 8.064 116
721.44 8.056 115
720.88 8.050 66
720.31 8.043 63
719.19 8.031 192
718.50 8.023 75
716.25 7.998 170
715.63 7.991 176
711.44 7.944 35
693.13 7.740 42
689.06 7.694 256
685.69 7.657 212
683.31 7.630 173
679.94 7.593 179
449.88 5.024 49
448.63 5.010 48
447.50 4.997 30
304.00 3.395 108
297.06 3.317 100
194.94 2.177 823
191.75 2.142 30
180.75 2.019 37
180.06 2.011 33
179.44 2.004 33
174.63 1.950 63
170.88 1.908 34
168.31 1.880 52
168.00 1.876 52
160.00 1.787 330
158.81 1.774 339
138.88 1.551 31
136.19 1.521 47
135.56 1.514 45
134.00 1.497 51
130.44 1.457 72
129.81 1.450 70
129.13 1.442 72
127.56 1.425 75
127.19 1.421 74
123.25 1.377 115
122.94 1.373 116
121.94 1.362 116
117.25 1.310 187
115.13 1.286 178
106.88 1.194 412
93.94 1.049 110
90.75 1.014 78
88.88 0.993 69
88.13 0.985 68
85.69 0.957 51
85.56 0.956 51
84.56 0.945 52
79.81 0.892 1000
76.19 0.851 431
73.69 0.823 789
70.50 0.788 309
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| 1H NMR |
399.65 MHz |
| C31 H46 O2
|
0.02 ml : 0.5 ml CDCl3
|
| phylloquinone
|
|
Assign. Shift(ppm)
A 8.06
B 7.67
C 5.013
D 3.364
E 2.184
F 1.946
G 1.782
J 1.51
K 1.45 to 0.95
L 0.860
M *1 0.823
N *1 0.817
J(J,L)=6.7HZ.
|
Hz ppm Int.
3227.78 8.077 103
3227.29 8.076 128
3224.49 8.069 193
3223.88 8.067 186
3222.66 8.064 109
3221.56 8.061 143
3221.07 8.060 144
3220.09 8.058 109
3218.75 8.054 197
3218.26 8.053 224
3215.33 8.046 136
3214.84 8.045 116
3069.58 7.681 263
3066.77 7.674 162
3065.80 7.672 190
3064.33 7.668 173
3063.23 7.665 174
3060.55 7.659 278
2003.42 5.013 73
2002.20 5.010 74
1347.66 3.373 159
1340.70 3.355 155
872.92 2.185 924
777.83 1.947 96
770.26 1.928 62
712.52 1.783 480
711.43 1.781 465
611.21 1.530 73
604.61 1.513 93
598.02 1.497 81
557.01 1.394 61
551.76 1.381 80
550.42 1.378 77
548.22 1.372 81
546.26 1.367 98
544.68 1.363 101
543.33 1.360 105
541.38 1.355 106
537.96 1.347 117
536.01 1.342 117
534.67 1.338 117
528.93 1.324 116
526.37 1.318 104
523.07 1.309 102
521.12 1.304 93
519.17 1.300 86
516.11 1.292 92
513.79 1.286 122
510.25 1.277 86
509.03 1.274 93
505.00 1.264 168
502.56 1.258 174
501.22 1.255 170
499.02 1.249 157
497.44 1.245 167
495.24 1.240 144
491.94 1.231 163
490.97 1.229 171
489.26 1.225 163
485.96 1.216 156
484.01 1.212 152
480.47 1.203 118
478.64 1.198 139
473.63 1.186 113
471.44 1.180 82
468.02 1.172 78
464.97 1.164 74
459.47 1.150 120
458.86 1.149 118
454.47 1.138 116
451.90 1.131 138
449.71 1.126 113
447.63 1.121 104
445.31 1.115 109
443.85 1.111 95
443.12 1.109 97
438.72 1.098 63
436.16 1.092 58
429.93 1.076 63
429.08 1.074 62
425.54 1.065 70
422.12 1.057 102
419.56 1.050 97
417.11 1.044 103
415.28 1.040 118
414.55 1.038 120
412.72 1.033 118
410.16 1.027 122
407.84 1.021 107
402.34 1.007 110
348.27 0.872 343
346.68 0.868 1000
339.97 0.851 944
332.03 0.831 615
329.47 0.825 558
325.44 0.815 555
322.88 0.808 482