3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
-7.6197 -1.8322 0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 -1.8359 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 0.3606 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 0.6058 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8588 0.2769 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 0.5962 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 -0.0544 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2717 0.8123 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3931 -0.0694 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 0.8561 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6386 -0.4121 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 0.9909 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8878 -0.4606 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1027 1.0580 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1326 -0.7687 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3514 1.1250 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0667 0.0444 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6373 -1.2929 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6785 1.1599 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 -0.5765 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4107 1.5688 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -0.1649 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 1.2335 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -0.4807 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0463 -0.3609 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 1.3732 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2687 0.6814 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -1.0319 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3763 0.0069 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1977 1.7502 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2670 -0.8045 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5215 0.9109 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 -0.0583 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4363 1.6957 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5004 -1.3822 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7731 0.3359 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 1.8957 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 0.1490 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0221 0.5008 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7672 -1.2251 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 0.2184 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0690 1.9563 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3001 -0.0028 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0135 -0.7995 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0440 -1.7390 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6843 2.1042 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9894 0.1281 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3822 -2.7260 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 48 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 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 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-hexadec-2-enoic acid
4.2 InChl
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14-
4.3 InChlKey
ZVRMGCSSSYZGSM-PFONDFGASA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC=CC(=O)O
4.5 lsomeric SMILES
CCCCCCCCCCCCC/C=C\C(=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 |
| 半夏 |
tuber of Pinellia |
Rhizoma Pinelliae |
7. 相关靶点
8. 相关疾病
