3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
9.0853 -0.2076 0.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0741 1.3066 -0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4525 -0.6301 -0.0349 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1231 0.0143 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 0.2365 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 -0.6633 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9865 -0.2677 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4006 0.0854 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 -0.5646 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5770 -2.0680 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1843 0.6286 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9248 0.1645 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4993 0.1454 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1906 -0.4655 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 0.2245 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6545 1.0818 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7538 -0.3536 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9716 0.5867 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0225 0.3569 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3577 0.3892 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4297 -0.6768 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 0.0363 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1158 1.0615 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7499 0.2770 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4987 1.2653 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -1.6962 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8883 -0.6973 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2081 -1.2735 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8867 -0.3425 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 1.1292 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 0.0970 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -1.6151 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 -0.5539 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 -2.0928 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -2.6860 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -2.5592 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2939 0.6867 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9758 1.6468 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 1.2200 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9712 0.1349 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3950 0.0871 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7192 -0.8674 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1283 -0.4453 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -1.5219 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5812 0.1679 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4245 1.2923 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7474 1.1601 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4493 2.0887 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6698 -0.2819 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8499 -1.4093 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9234 0.5253 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2221 -0.4051 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7830 1.2712 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5971 0.3054 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3594 1.4369 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1154 -0.1513 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 10-methylhexadecanoate
4.2 InChl
InChI=1S/C18H36O2/c1-4-5-6-11-14-17(2)15-12-9-7-8-10-13-16-18(19)20-3/h17H,4-16H2,1-3H3
4.3 InChlKey
WSFXDGJCECYESJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(C)CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
