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
0.5612 -2.0802 1.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9620 -1.8735 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6738 -0.7876 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 -0.3914 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3011 -1.4021 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 0.5658 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 -2.7384 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 1.9394 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9458 -3.3335 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7287 2.9150 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0529 -2.3532 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0821 0.3016 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1721 1.2121 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3682 -0.8379 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 3.0906 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1559 1.9400 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3136 -1.7477 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 2.3577 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 1.8214 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8724 2.5413 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1836 -1.1391 2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2760 -1.5056 -2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 0.0857 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3904 0.0785 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 -1.2882 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 -1.5725 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6707 -0.6744 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 0.1048 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2574 0.7190 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9397 -3.4565 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 -2.6061 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8243 1.8419 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3373 2.3817 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -4.2593 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 -3.5804 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3763 3.4911 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 0.9095 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8367 -0.1294 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 1.9536 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 0.6153 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -0.4285 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 -1.4414 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 3.8139 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5870 2.6538 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 -2.5425 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0396 -2.2149 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8630 -1.1850 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 1.6207 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 1.1070 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 3.2646 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2003 -0.1667 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3140 -1.0286 3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2012 -1.5049 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 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 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 15 2 0 0 0 0
10 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 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 2 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 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
methyl (9Z,11E,13E)-octadeca-9,11,13-trienoate
4.2 InChl
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-11H,3-5,12-18H2,1-2H3/b7-6+,9-8+,11-10-
4.3 InChlKey
KOJYENXGDXRGDK-ZUGARUELSA-N
4.4 Canonical SMILES
CCCCC=CC=CC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCC/C=C/C=C/C=C\CCCCCCCC(=O)OC
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
