3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 45 0 1 0 0 0 0 0999 V2000
1.1914 2.6631 1.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 3.7860 0.9844 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1650 -1.6530 0.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5637 0.5662 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 1.6774 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 0.0127 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 2.2213 0.6859 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5517 -1.0449 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 3.3676 0.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7219 -1.5113 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5818 -2.5402 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 3.0181 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7266 -3.0319 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 1.8755 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5529 0.9515 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4254 -0.0893 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1945 -0.9931 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1353 -2.0970 -0.3775 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3936 -3.2869 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6098 -3.8919 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 -0.2536 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 0.9461 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 1.2909 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 2.4935 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 -0.4155 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3627 0.8439 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 1.3976 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9359 -0.6278 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 -1.9005 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 4.2284 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3362 -1.9474 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3409 -0.6501 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9653 -3.3961 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9899 -2.0990 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 2.8118 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 3.8867 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4537 2.8061 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3501 -3.5096 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3289 -3.7659 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3812 -2.2043 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 4.2460 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6068 -2.3761 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6180 -3.7049 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8545 -2.3389 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0170 -4.7543 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3665 -3.5499 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 18 1 0 0 0 0
3 44 1 0 0 0 0
4 5 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
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 3 0 0 0 0
15 16 1 0 0 0 0
16 17 3 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
19 43 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
heptadec-1-en-4,6-diyne-3,9,10-triol
4.2 InChl
InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3
4.3 InChlKey
RDIMTXDFGHNINN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(C(CC#CC#CC(C=C)O)O)O
4.5 lsomeric SMILES
-
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 |
| 马钱子 |
Nux Vomica |
Semen Strychni |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 牡荆子 |
Viticis Canbifoliae Fructus |
- |
| 人参 |
Ginseng |
Radix Ginseng |
| 三七 |
Sanchi |
Radix Notoginseng |
| 西洋参 |
American Ginseng |
Radix Pacis quinquefolii |
7. 相关靶点
8. 相关疾病
