3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
-6.3372 1.0443 -0.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 -0.1586 0.9066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2504 1.4275 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9649 2.1774 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5232 1.7926 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 1.7842 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7320 1.0149 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4838 2.5315 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0150 1.3379 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 -2.1722 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5648 -3.4548 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7231 2.1955 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7824 -2.4876 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 -3.1969 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5923 1.2389 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 0.3850 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2328 0.6321 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5452 -1.2318 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 -0.8751 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6142 -4.4668 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5802 0.4821 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 0.3481 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3801 1.6654 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 1.9542 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 3.2582 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7112 2.8694 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3870 1.5720 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1063 1.9977 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3915 0.7049 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5342 -0.0626 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8736 1.2430 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 3.6116 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6086 2.3682 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9002 1.0441 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 2.4170 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 -1.5600 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -1.5889 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 -4.0581 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 -4.0532 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 2.7495 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7605 -3.1081 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2897 -3.0726 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 -2.5601 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 -2.6397 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4513 1.0477 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9966 0.9326 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4395 0.1047 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1395 -0.5886 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 -1.5272 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0988 -5.0277 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 -4.2220 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7125 -5.1149 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3755 0.8906 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7785 0.7577 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5646 -0.6058 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 17 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 2 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 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
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (9Z,12E)-octadeca-9,12-dienoate
4.2 InChl
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10-
4.3 InChlKey
WTTJVINHCBCLGX-LFOHPMNASA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCC/C=C/C/C=C\CCCCCCCC(=O)OC
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 |
| 三七 |
Sanchi |
Radix Notoginseng |
7. 相关靶点
8. 相关疾病
