3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
1.2481 -4.1912 0.0226 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 0.6054 -0.8088 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 1.6390 1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6401 0.3220 -0.3054 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -0.1982 -0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4976 -0.4357 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 0.4525 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 0.2325 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 1.7678 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 1.6548 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5791 0.2051 -1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8756 -0.0694 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 -1.8251 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -0.2259 2.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7810 3.0413 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -1.4571 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -2.3197 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 0.8020 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -1.2912 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 -0.1917 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 1.3223 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 2.4155 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7281 1.2878 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 -0.1002 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 -0.2761 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 -2.5014 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1767 0.0368 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 -1.3114 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4924 0.2503 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 3.2157 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6246 3.0503 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 3.8893 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 -1.8638 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7137 1.1985 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
2 34 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 13 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-bromo-1-butan-2-yl-3-methylindole-4-carboxylic acid
4.2 InChl
InChI=1S/C14H16BrNO2/c1-4-9(3)16-7-8(2)13-11(14(17)18)5-10(15)6-12(13)16/h5-7,9H,4H2,1-3H3,(H,17,18)
4.3 InChlKey
CHASPSXISNLSOM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)N1C=C(C2=C(C=C(C=C21)Br)C(=O)O)C
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
