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
-9.2107 0.4120 -0.8122 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0494 1.8041 0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 -1.1349 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 -0.2147 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6694 -0.7459 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4782 -0.6027 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 -1.6177 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 0.3348 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8012 -1.1886 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9414 -0.0689 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1915 0.4083 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4326 1.8826 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 -2.0176 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4358 -0.3443 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2420 2.6250 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1047 0.8358 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 -1.5077 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2621 -1.8053 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1772 -2.3150 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5506 4.0680 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3935 1.1928 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2424 -2.1671 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 -1.1188 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 -0.2262 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9024 0.8161 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4457 0.3023 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 -0.8070 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -0.6085 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7411 -1.6272 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 -2.6686 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6438 -1.5440 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3775 1.3620 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7879 0.3393 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 -1.3080 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9862 -0.1233 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2102 -1.0896 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7987 -0.0407 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1578 -0.0814 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6307 0.3474 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9627 1.9449 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4676 2.3857 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 -3.0869 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4912 0.1578 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0148 -0.2773 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1879 2.0972 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6930 2.6085 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0824 -0.4351 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0739 -2.4739 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 -3.3846 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6281 4.6387 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1273 4.5490 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1358 4.1186 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6865 1.1743 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2303 2.2204 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1970 0.7509 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 16 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 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 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 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 2 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 19 1 0 0 0 0
17 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 (10E,12Z)-octadeca-10,12-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/h7-10H,3-6,11-18H2,1-2H3/b8-7-,10-9+
4.3 InChlKey
KMXSXYSNZMSDFK-UQGDGPGGSA-N
4.4 Canonical SMILES
CCCCCC=CC=CCCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCC/C=C\C=C\CCCCCCCCC(=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 |
| 紫花地丁 |
Tokyo Violet Herb |
Herba Violae |
7. 相关靶点
8. 相关疾病
