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
2.3786 1.7562 -2.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 2.9918 -2.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 2.2164 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3589 2.8132 1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 2.5663 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 2.3786 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 -1.1753 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 -0.9252 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 -2.6657 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 1.9903 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4698 0.5660 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 0.9035 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2051 -2.9038 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 0.8210 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 0.1200 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1430 -1.3622 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1411 -3.4963 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 2.3307 -1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 -3.7691 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 -2.1051 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2919 -3.0512 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0634 1.1245 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 2.5518 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 3.9073 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 2.5494 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 2.2177 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 3.6587 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5101 2.7290 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 2.8903 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 -0.7829 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -0.6299 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0495 -1.3250 1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 -1.4630 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4493 -3.0607 1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 -3.2153 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 1.1095 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 0.9668 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 2.3675 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 0.9000 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 0.4629 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1559 -2.5863 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9608 1.8933 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6474 0.4618 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5988 0.3160 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7765 0.5673 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0767 -1.5860 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2767 -1.7039 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 -3.8250 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3470 -4.8469 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -3.4958 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8117 -1.8477 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5141 -3.3180 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6488 1.9456 -3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 53 1 0 0 0 0
2 18 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 10 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 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 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 2 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7E,10E,13E)-nonadeca-7,10,13-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/h6-7,9-10,12-13H,2-5,8,11,14-18H2,1H3,(H,20,21)/b7-6+,10-9+,13-12+
4.3 InChlKey
JYQOUGMXXGSUEX-YHTMAJSVSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C/C/C=C/C/C=C/CCCCCC(=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
