3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 42 0 0 0 0 0 0 0999 V2000
-7.5387 -0.6296 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4477 -0.8762 -0.9284 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4406 0.7936 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1089 -0.6190 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5631 1.9161 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0525 -1.6951 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1156 1.7741 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8414 -3.0959 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1357 1.5621 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8889 -3.5259 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7448 1.4279 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 1.2161 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7443 -0.5738 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 1.0909 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3129 -0.4043 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8838 -0.7841 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5614 0.6409 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5905 -0.8267 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 0.9851 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2014 0.7593 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 0.8647 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 0.8049 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4842 1.0199 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0786 -0.8706 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1547 -0.6160 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9239 2.8778 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6821 1.9515 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9735 -1.7141 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0857 -1.4107 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8793 1.8548 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5521 -3.8334 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3807 1.4827 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1364 -2.8656 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8484 -4.5717 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5040 1.5069 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 1.1349 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8498 -1.5114 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0839 0.2545 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8823 -1.1898 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9797 1.4288 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4267 0.1103 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2295 -1.6757 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6644 -0.9497 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 2 3 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 31 1 0 0 0 0
9 11 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
11 12 2 3 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 3 0 0 0 0
15 17 2 3 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
20 21 3 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
heptadeca-2,8,10,16-tetraen-4,6-diynyl acetate
4.2 InChl
InChI=1S/C19H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3,8-11,16-17H,1,4-7,18H2,2H3
4.3 InChlKey
SSVVJPYTBYRAMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OCC=CC#CC#CC=CC=CCCCCC=C
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
7. 相关靶点
8. 相关疾病
