山梨醇六乙酸酯(7208-47-1)核磁图(13CNMR)
分子式:C18H26O12
分子量: 434.39
InChI:InChI=1S/C18H26O12/c1-9(19)25-7-15(27-11(3)21)17(29-13(5)23)18(30-14(6)24)16(28-12(4)22)8-26-10(2)20/h15-18H,7-8H2,1-6H3/t15-,16+,17-,18-/m1/s1
InChIKey: NJVBTKVPPOFGAT-XMTFNYHQSA-N
Smiles:C(OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C
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Mass
MS-NW-6890
D-sorbitol hexaacetate
C18H26O12 (Mass of molecular ion: 434)
Source Temperature: 180 °C
Sample Temperature: 110 °C
Direct, 75 eV
15.0 2.6
18.0 2.8
28.0 1.1
42.0 1.0
43.0 100.0
44.0 2.4
55.0 1.0
61.0 1.1
68.0 1.5
69.0 2.2
73.0 2.6
85.0 4.6
86.0 3.4
97.0 3.9
98.0 1.9
103.0 9.7
110.0 3.3
111.0 1.8
115.0 18.7
116.0 3.8
127.0 6.0
128.0 9.8
129.0 1.0
139.0 9.4
140.0 1.3
145.0 17.7
146.0 1.2
152.0 3.0
153.0 3.1
157.0 9.2
158.0 3.1
170.0 9.9
171.0 1.3
175.0 2.1
187.0 12.7
188.0 1.2
212.0 1.9
217.0 10.3
218.0 1.1
230.0 1.2
259.0 5.8
272.0 1.2
289.0 8.2
290.0 1.2
361.0 2.9
400 MHz in CDCl3
90 MHz in CDCl3
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| 1H NMR |
399.65 MHz |
| C18 H26 O12
|
0.045 g : 0.5 ml CDCl3
|
| D-sorbitol hexaacetate
|
 |
Assign. Shift(ppm)
A *1 5.44
B *1 5.42
C *2 5.253
D *2 5.057
E *3 4.373
F *3 4.257
G *3 4.138
J *3 4.035
K *4 2.142
L *4 2.093
M *4 2.083
N *4 2.079
P *4 2.065
Q *4 2.060
ASSIGNED BY COSY.
A AMD B WERE CONFIRMED BY LAOCN PROGRAM.
90MHZ : HSP-03-782
|
Hz ppm Int.
2179.81 5.455 41
2175.78 5.445 91
2173.46 5.439 34
2172.00 5.435 63
2170.65 5.432 153
2169.43 5.429 77
2167.97 5.425 31
2165.16 5.418 96
2161.01 5.408 46
2103.27 5.263 32
2101.20 5.258 48
2097.05 5.248 47
2094.85 5.242 30
2025.02 5.067 30
2023.44 5.064 41
2022.09 5.060 33
2019.65 5.054 33
2018.31 5.051 37
2016.60 5.046 31
1755.98 4.394 53
1751.95 4.384 54
1743.90 4.364 64
1739.87 4.354 61
1710.45 4.280 43
1706.79 4.271 43
1698.00 4.249 69
1694.34 4.240 63
1660.89 4.156 71
1655.64 4.143 71
1648.56 4.126 48
1643.19 4.112 46
1621.09 4.057 60
1614.99 4.042 60
1609.01 4.027 53
1602.91 4.011 50
856.20 2.143 893
845.46 2.116 31
843.99 2.112 32
836.67 2.094 900
832.52 2.084 895
831.05 2.080 1000
828.74 2.074 97
825.44 2.066 914
823.36 2.061 987
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| 1H NMR |
89.56 MHz |
| C18 H26 O12
|
0.048 g : 0.5 ml CDCl3
|
| D-sorbitol hexaacetate
|
|
Assign. Shift(ppm)
A 5.47 to 5.37
B *1 5.27
C *1 5.07
D *2 4.36
E *2 4.25
F *2 4.14
G *2 4.05
J *3 2.136
K *3 2.088
L *3 2.075
M *3 2.075
N *3 2.059
P *3 2.055
400MHZ : HSP-41-834
|
Hz ppm Int.
489.63 5.468 50
487.69 5.446 34
485.31 5.419 43
483.38 5.398 89
481.38 5.375 22
479.63 5.356 22
400.25 4.470 23
396.31 4.426 22
388.19 4.335 54
384.31 4.292 41
379.81 4.241 54
376.00 4.199 99
370.81 4.141 52
369.25 4.123 46
363.44 4.059 45
191.38 2.137 616
187.06 2.089 682
185.88 2.076 1000
184.50 2.061 808
184.13 2.056 795