3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-9.1581 1.4764 0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0623 1.4395 -1.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3667 -0.7256 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -1.4105 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -0.3965 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 -1.7491 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7253 0.2595 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 -2.4175 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9632 0.5712 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 -2.8057 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0899 1.1920 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0972 1.0859 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3283 0.7535 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9781 1.7542 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3657 -2.0254 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7988 2.1420 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4415 0.1596 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 -0.7213 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 1.3609 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 0.0569 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 -1.3734 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 0.2006 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 -0.7584 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -2.3319 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 0.2706 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9890 -1.3190 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 -0.8284 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 -2.4097 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0054 -0.4034 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3502 1.1849 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 -1.8002 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -3.3417 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6924 1.2680 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3419 -0.3536 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 -3.7675 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 0.1643 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3946 1.7488 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6971 1.6612 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0541 0.0443 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7005 1.1372 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 2.6788 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1729 -2.3826 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 3.1037 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7598 0.8618 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1134 -0.7652 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3102 -0.0735 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -0.3347 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 1.7177 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 -0.3295 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8884 1.8899 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 11 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 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 2 0 0 0 0
10 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid
4.2 InChl
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-
4.3 InChlKey
CUXYLFPMQMFGPL-BGDVVUGTSA-N
4.4 Canonical SMILES
CCCCC=CC=CC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCC/C=C\C=C\C=C/CCCCCCCC(=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 |
| 瓜蒌 |
Trichosanthes Kirilowii Maxim |
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7. 相关靶点
8. 相关疾病
