3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
-7.5296 0.4952 -0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3880 -1.4110 0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5424 0.5949 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2438 -0.2144 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7982 -0.2499 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 0.6218 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 0.5338 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4047 -0.2430 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 -0.1755 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 0.6283 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8725 -0.2070 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5647 -1.4618 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6080 0.6894 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1479 0.6173 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 -0.2180 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5156 1.4092 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 1.0628 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2783 -1.0380 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 -0.6702 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -1.0942 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7697 -0.6719 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 1.0486 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 1.4658 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0728 1.4091 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1331 0.9268 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 -0.9936 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3167 -0.6475 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3865 -0.5908 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 1.4625 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 1.0690 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8435 -0.6535 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 -1.0412 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5170 -1.1781 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7838 -2.2042 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5280 -1.9531 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6808 1.0644 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5300 1.5509 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5409 0.1668 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1722 1.4101 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 1.0746 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3330 -0.0586 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 41 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 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-methyldodecanoic acid
4.2 InChl
InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
4.3 InChlKey
SIOLDWZBFABPJU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCCC(=O)O
4.5 lsomeric SMILES
-
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
