3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-8.7316 -1.0516 0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3872 -2.1071 -0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 1.3358 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 0.3618 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3461 1.2352 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 2.2130 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0795 0.4694 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 2.1597 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1800 -0.4574 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0958 0.4457 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 -0.9687 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1804 1.3426 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 -1.8525 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 3.0937 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5264 -0.2554 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 2.7322 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3182 -3.2851 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1864 -4.1624 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5556 -1.2488 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4382 1.1464 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 2.3604 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 -0.6643 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 0.5211 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 0.2116 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 1.4275 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9333 2.0134 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3328 3.2340 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 0.2742 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 1.5063 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4141 1.1268 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 2.4348 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 -0.2997 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8538 -1.4979 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 -1.4445 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7865 -0.9014 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 0.3643 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 0.9322 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 0.8629 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 1.4247 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1596 -1.4002 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 -1.8808 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 4.1256 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4069 -0.3846 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8984 0.7551 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7615 3.4756 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7533 -3.2628 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3271 -3.7449 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7624 -4.2382 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2598 -5.1718 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1981 -3.7531 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4230 -1.6813 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 51 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 20 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 15 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 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-heptadec-10-enoic acid
4.2 InChl
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7-
4.3 InChlKey
GDTXICBNEOEPAZ-FPLPWBNLSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCC/C=C\CCCCCCCCC(=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 |
| 白鬼笔 |
Stinking Polecat, Wood Witch |
Phallus impudicus |
| 槟榔 |
areca seed |
semen arecae |
7. 相关靶点
8. 相关疾病
