3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-4.7797 1.8028 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 0.0262 -0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 -2.6332 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0316 -2.3886 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 -1.3524 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9153 -3.6315 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5546 -1.5960 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3371 -3.3766 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 -0.3373 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1614 -2.5353 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 2.6535 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8834 3.5883 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 3.0647 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 0.4761 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 3.2284 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 -1.3410 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 2.1095 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -0.4973 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4291 1.9111 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 0.8287 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 -3.3005 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -3.1610 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5402 -1.6719 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 -1.8971 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 -0.6719 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -0.8457 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 -4.1490 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 -4.3251 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1362 -2.2468 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4190 -2.1503 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 -2.9086 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 -4.3394 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7936 0.2910 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3084 -0.6086 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3142 -2.9587 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 2.6279 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 1.6309 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 4.6079 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 3.6137 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 4.0796 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3622 3.0806 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 3.9931 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 3.2474 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 -0.9312 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 2.0873 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0301 2.4249 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 1.0921 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -0.9763 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5512 -0.4006 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9814 2.3364 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 50 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 16 2 3 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 3 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octadec-9-en-12-ynoic acid
4.2 InChl
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)
4.3 InChlKey
SAOSKFBYQJLQOS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC#CCC=CCCCCCCCC(=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
7. 相关靶点
8. 相关疾病
