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
5.4676 -1.8738 1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 -1.5743 -1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 0.1326 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -0.0095 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -0.9822 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 1.1009 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 -0.9320 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 0.9996 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4249 2.1091 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 0.3331 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8579 -0.9732 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8951 2.0685 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 0.8170 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -0.0028 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 -1.2130 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 0.1399 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 1.1070 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4403 -0.9812 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 -0.0086 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 -1.9491 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0956 -0.9705 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 2.0753 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9761 1.0685 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 -1.8050 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 0.0205 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 1.0365 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 2.0734 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 3.0809 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9188 1.2438 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3877 0.3140 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1400 0.4047 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 -0.0659 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3405 -1.8337 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9225 -1.0676 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4148 2.9268 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9547 2.1907 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 0.6032 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 0.1971 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9265 -2.6912 0.7186 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
(E)-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-PKNBQFBNSA-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
