3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 1 0 0 0 0 0999 V2000
1.1806 3.2045 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9709 0.2562 0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 -1.5369 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 -0.1737 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9280 -1.4632 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 -0.1948 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3684 -2.8065 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 1.1250 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 2.0669 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1512 1.9159 0.3820 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2054 1.3579 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 0.8946 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0304 -0.6823 0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0628 -1.9720 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 0.3610 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 -0.1094 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8254 -2.2433 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4926 -2.2759 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 -1.8758 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1264 0.5674 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 0.1548 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 -1.1441 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9601 -0.7140 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 -0.9438 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9412 -0.5401 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6975 -3.1375 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3788 -2.7318 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3770 -3.5731 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 1.3213 -2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 2.9884 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 1.2950 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 3.7803 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3105 -0.8961 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 -2.7661 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9668 1.0297 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7721 -3.2174 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5092 -1.5161 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 29 1 0 0 0 0
9 10 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
11 12 3 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 34 1 0 0 0 0
15 16 3 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8R,9Z)-pentadeca-1,9-dien-4,6-diyne-3,8-diol
4.2 InChl
InChI=1S/C15H20O2/c1-3-5-6-7-8-12-15(17)13-10-9-11-14(16)4-2/h4,8,12,14-17H,2-3,5-7H2,1H3/b12-8-/t14-,15+/m0/s1
4.3 InChlKey
KZRIUXSFFOWKRO-USJBSMOHSA-N
4.4 Canonical SMILES
CCCCCC=CC(C#CC#CC(C=C)O)O
4.5 lsomeric SMILES
CCCCC/C=C\[C@H](C#CC#C[C@H](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
