3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 42 0 1 0 0 0 0 0999 V2000
-1.8210 -2.7645 0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9990 -0.4900 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8840 0.4215 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 -0.7905 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3633 0.1306 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 -0.5025 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3232 1.3022 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5443 -1.6686 -0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7932 1.0287 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6947 2.2362 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -1.2591 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 -1.3249 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1735 -0.9265 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3052 -0.5907 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5983 -0.2066 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1129 0.5383 0.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7300 0.1301 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4292 1.8026 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8304 2.9334 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5563 1.2463 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7730 0.7651 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3123 -1.6171 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0865 -1.1279 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4675 -0.2055 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6817 -0.7097 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1941 0.3691 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 -0.2139 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9830 2.1532 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2452 1.6171 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6933 -2.0165 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1542 0.2037 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8764 0.6972 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6638 2.5748 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3846 3.0674 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7307 1.9835 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1362 -0.9003 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 -2.4434 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 -1.6844 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2607 0.6700 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3436 1.7915 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8265 -1.2769 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0533 3.8143 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9428 3.0017 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 37 1 0 0 0 0
2 16 1 0 0 0 0
2 41 1 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 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 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 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
13 14 3 0 0 0 0
14 15 1 0 0 0 0
15 17 3 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8E)-heptadeca-1,8-dien-4,6-diyne-3,10-diol
4.2 InChl
InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+
4.3 InChlKey
DSVMWGREWREVQQ-NTCAYCPXSA-N
4.4 Canonical SMILES
CCCCCCCC(C=CC#CC#CC(C=C)O)O
4.5 lsomeric SMILES
CCCCCCCC(/C=C/C#CC#CC(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 |
| 地耳草 |
all - grass of Japanese St. Johnswort |
Herba Hyperici Japonici |
| 防风 |
root of Divaricate Saposhnikovia |
Radix Saposhnikoviae divaricatae |
| 人参西洋参杂交种 |
- |
Panax ginseng x P . quinquefolium |
7. 相关靶点
8. 相关疾病
