3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-8.2428 -0.3535 0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1871 -0.6081 -1.3096 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0162 1.4760 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 0.8794 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2495 1.5812 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 0.8201 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4513 2.1480 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 0.2502 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 2.2190 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9683 0.2498 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8512 2.8096 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1686 -0.2695 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 2.0811 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 0.5840 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5496 -0.0490 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3285 -1.2765 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 -2.1687 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 -1.9330 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -2.0594 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -2.4473 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1400 -3.9335 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 2.4749 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7998 0.8596 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 -0.1294 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4301 1.4858 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5001 0.5899 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0388 2.2175 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 0.2105 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6834 1.8302 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 1.5220 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 3.1499 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4745 -0.7753 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8697 0.8275 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9330 1.2316 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 2.8566 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1921 1.2711 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8172 -0.3799 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9520 3.8916 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5598 2.5934 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 0.2210 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.3064 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4131 0.5002 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0326 -0.7066 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9957 -1.6576 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 -3.2054 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0496 -2.0713 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 -1.6938 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 -1.9034 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3845 -1.9344 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 -2.0408 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3800 -4.3592 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 -4.0928 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -4.4814 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 43 1 0 0 0 0
2 12 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 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10Z,13Z,16Z)-nonadeca-10,13,16-trienoic acid
4.2 InChl
InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-
4.3 InChlKey
CNIDZCYLBMSLGW-PDBXOOCHSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=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
