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
-6.3371 1.4433 -0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2365 -0.5820 0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -2.4146 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0265 -2.4855 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 -1.0854 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7087 -3.7854 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5665 -1.0359 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 -3.8141 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2645 0.2658 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 -2.7496 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7003 0.3073 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8758 -1.8821 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7264 -0.8496 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 0.5326 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 1.5452 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7399 2.9293 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 3.3101 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4253 3.6145 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 3.9822 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 2.7540 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -3.2395 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5378 -2.5659 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 -2.3799 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5450 -1.6284 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0769 -0.9504 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 -0.2585 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 -3.9121 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2175 -4.6389 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 -1.1595 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1194 -1.8842 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3149 -3.8032 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6027 -4.7836 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7400 1.1137 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 0.3832 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 -2.7001 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9188 -1.9284 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 -0.9100 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7776 -1.0658 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5103 0.7097 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9635 1.3746 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 3.6375 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 3.0213 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2687 1.4602 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 3.3474 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 3.5728 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3433 4.6888 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 4.5002 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8562 2.2217 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9391 3.0483 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6077 2.0572 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 43 1 0 0 0 0
2 11 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 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 2 3 0 0 0
10 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 3 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 3 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octadeca-9,12,15-trienoic 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/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)
4.3 InChlKey
DTOSIQBPPRVQHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CCC=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
