3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
6.6470 -0.7858 -0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5038 -0.2443 1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7351 -1.9688 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 -1.8734 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4832 -1.5210 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -2.3569 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 -1.6182 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5494 -2.3149 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 -1.1447 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -0.9453 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 1.9821 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 2.4964 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4087 1.8141 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 2.6336 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1966 0.1103 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3162 -1.2371 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5619 1.2806 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4695 3.1155 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 3.2854 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5187 -0.7076 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8274 -1.3458 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5888 -3.0023 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -0.8400 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9164 -2.4845 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 -0.4859 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 -2.1334 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0595 -3.3885 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -1.7517 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9586 -2.6576 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 -1.0187 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 -2.6569 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 -3.0391 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8564 -0.1074 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 -1.7426 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8241 -1.0709 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -0.6387 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 2.6856 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8977 1.0265 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 1.8062 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 3.4680 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 1.1870 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7018 2.7903 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 3.3407 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 1.6677 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0232 -0.1069 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 -2.2832 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -0.6555 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 1.9286 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 2.3975 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2290 4.0729 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 4.0222 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5523 3.6290 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 2.3373 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4294 -0.4349 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 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 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 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 17 1 0 0 0 0
13 41 1 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 17 2 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-octadec-11-enoic acid
4.2 InChl
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
4.3 InChlKey
UWHZIFQPPBDJPM-FPLPWBNLSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O
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 |
| 白附子 |
rhizome of Giant Typhonium |
Rhizoma Typhonii |
| 功劳木 |
Stem of Leatherleaf Mahonia |
Caulis Mahoniae |
| 猫爪草 |
Catclaw Buttercup Root |
Radix Ranunculi Terti |
| 紫苏 |
Perilla Frutescens |
- |
7. 相关靶点
8. 相关疾病
