3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-6.0349 1.5431 0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 1.4475 0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 -0.0520 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0735 -0.3184 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 0.0522 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 -0.4176 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 0.3855 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 -0.7607 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6912 -0.8593 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2924 -0.7552 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8492 1.7017 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 -1.2229 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 -1.3519 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0186 -0.3502 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 0.9583 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 0.8772 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 -0.8562 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9241 0.4806 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1862 -1.2523 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4242 0.8272 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7260 -0.8884 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 -1.1835 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 0.5338 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7111 0.4721 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 0.0018 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 -1.7142 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 0.0938 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5008 -1.6111 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5946 -0.8360 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2905 -0.5890 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3116 -1.7156 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1675 1.6418 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5160 2.5172 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8376 1.9692 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8545 -2.2050 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -0.5513 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3205 -2.3108 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8743 -0.4926 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9621 2.4207 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 39 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 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 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-11-methyldodec-2-enoic acid
4.2 InChl
InChI=1S/C13H24O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h9,11-12H,3-8,10H2,1-2H3,(H,14,15)/b11-9-
4.3 InChlKey
SNTXNGAQYNSTHI-LUAWRHEFSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCC=CC(=O)O
4.5 lsomeric SMILES
CC(C)CCCCCCC/C=C\C(=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
