3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
-1.5206 2.5018 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0705 3.3949 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1263 2.0800 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 -0.5236 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2353 -2.0136 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8149 2.3153 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 -0.3692 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 1.6969 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 0.5932 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 -1.9016 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 -2.5664 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2047 -1.2073 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8513 -2.4143 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 -1.6828 2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8565 -0.1239 2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0432 -0.4975 1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 -0.4264 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -0.2040 -2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 0.0008 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2783 2.8051 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0828 -1.4573 -3.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 3.0055 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9695 1.3462 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1647 -0.3371 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 -0.5351 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2277 -0.9296 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4972 -2.4223 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 1.3779 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 3.0635 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 0.4223 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6374 -0.2476 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4650 2.4118 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7898 0.4940 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6442 -2.4033 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 -2.1468 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 -1.5265 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6077 -3.5668 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 -3.3662 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 -2.0529 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8318 0.3690 3.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 -0.2917 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0854 -0.2141 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 0.6697 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -0.1766 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 0.5390 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -1.4840 -3.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -1.4826 -3.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 -2.3602 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 2.8094 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 49 1 0 0 0 0
2 20 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 20 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 34 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoic acid
4.2 InChl
InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-18H2,1H3,(H,20,21)/b4-3-,7-6-,10-9-,13-12-,16-15-
4.3 InChlKey
FUFAUPPSWATCTQ-JLNKQSITSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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
