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
-0.1292 -4.5621 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5329 1.5347 1.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9187 1.8643 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 0.4913 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8769 2.9779 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4764 -0.5923 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 4.3743 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 -1.9778 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2705 5.4501 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8373 -2.4732 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6390 -2.7668 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4766 -3.2614 -0.5179 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6527 -2.3385 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 -1.5503 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4343 1.2259 0.3230 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5422 -0.6227 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4002 0.2028 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7577 0.7133 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4853 1.3104 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 2.1258 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 1.8156 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5135 0.2458 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 0.5333 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 3.0273 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9791 2.6998 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 -0.6340 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3678 -0.3214 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 4.6512 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 4.3472 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8276 -2.6906 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -1.9471 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 6.4225 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 5.5309 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 5.2240 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 -2.5953 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 -2.6538 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 -3.3433 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8892 -5.1471 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 2.1472 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1554 -0.1870 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6894 1.9345 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4410 0.8959 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1448 2.2150 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 38 1 0 0 0 0
2 15 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 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 14 3 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 17 3 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
(9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
4.2 InChl
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+
4.3 InChlKey
QWCNQXNAFCBLLV-GXDHUFHOSA-N
4.4 Canonical SMILES
CCCCCCCC=CC(C#CC#CC(C=C)O)O
4.5 lsomeric SMILES
CCCCCCC/C=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
7. 相关靶点
8. 相关疾病
