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
-9.3756 0.6589 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3583 -1.3656 -0.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7261 0.2914 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 -0.5421 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 -0.5212 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3225 0.1645 0.1391 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1641 0.2664 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8523 -0.4639 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 0.3966 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7050 -0.3639 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 0.4871 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5104 -0.8078 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 -0.2791 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4939 1.4002 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5086 0.5886 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7862 -0.2266 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8429 -0.1855 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0333 0.6297 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3049 -0.1706 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6611 0.0429 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9439 -0.8670 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9366 -1.4559 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 0.6293 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6983 1.1837 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -1.4146 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -0.8730 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2996 0.5155 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 0.5798 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1928 1.1882 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 -0.8047 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -1.3628 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6403 1.2658 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 0.7850 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -0.7414 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 -1.2403 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9235 0.8721 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9321 1.3584 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3317 -1.6762 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5788 -1.1860 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 -1.1232 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2663 -0.7056 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6758 2.1129 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4133 1.9433 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5276 1.1211 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 1.4239 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 1.0199 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7994 -1.0759 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7954 -0.6478 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1654 0.5726 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6196 -0.9569 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7865 0.2730 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0459 1.4498 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0262 1.0487 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7856 -0.3644 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7826 -0.7420 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4233 0.8089 0.1774 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 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 8 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 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 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 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 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 14-methylhexadecanoate
4.2 InChl
InChI=1S/C18H36O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
4.3 InChlKey
AOAFVSVYRSUDBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCCCCCCC(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 马鞭草 |
European Verbe Herb |
Herba Verbae |
| 羌活 |
Root and rhizome of Incised Notoptergium |
Radix et Rhizoma Notopterygii |
| 玉米须 |
Corn stigma |
Stigma Maydis |
| 云南石梓 |
Malay Bushbeech |
Gmelina arborea |
7. 相关靶点
8. 相关疾病
