3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
0.5988 -4.3339 0.0074 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 0.2049 -0.6438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 1.2768 1.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 0.4227 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 0.0261 -0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8017 -0.4354 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3396 0.3521 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 0.5171 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 1.7110 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4414 1.7219 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 0.5054 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 -0.2855 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 -1.8342 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 -0.0074 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 2.9118 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 -1.6839 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 -2.4444 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 0.4776 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 0.8974 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 -1.0671 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2055 0.1861 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 1.6130 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1330 2.5488 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 0.1151 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0998 0.1583 -2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 1.5982 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 -2.4314 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 0.3780 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 -1.1012 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5301 0.3057 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 3.0379 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 2.8565 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2186 3.8173 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 -2.1800 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 0.5774 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4930 0.6444 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8063 1.9769 -0.6495 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 19 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 20 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 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 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 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-bromo-1-butan-2-yl-3-methylindole-4-carboxylate
4.2 InChl
InChI=1S/C15H18BrNO2/c1-5-10(3)17-8-9(2)14-12(15(18)19-4)6-11(16)7-13(14)17/h6-8,10H,5H2,1-4H3
4.3 InChlKey
AULOCTQDDGBISJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)N1C=C(C2=C(C=C(C=C21)Br)C(=O)OC)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
