3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
3.0691 -4.2515 -0.2071 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.1731 2.9254 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9892 -0.6090 0.4416 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3523 1.5511 0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6985 0.0440 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5551 -0.0861 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -0.2061 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8691 -0.1458 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5333 -0.6059 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 0.0051 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 -0.2971 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9710 -0.6777 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0258 1.3510 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9506 0.2916 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 -2.0454 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -0.0893 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 2.8000 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 -2.4184 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 -1.4513 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 3.9155 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7706 1.1116 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -0.9780 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 0.7858 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2185 0.5938 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1018 -1.1633 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2016 0.8873 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7530 -0.7817 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 -1.6817 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6773 -0.5169 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 0.7810 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 -0.6987 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5244 -0.7658 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6268 2.1965 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 -2.8023 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 0.6485 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5970 -1.7376 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 4.7327 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4845 4.2916 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 3.5817 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 7 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 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-bromo-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone
4.2 InChl
InChI=1S/C16H19BrN2O/c1-11(20)19-10-12(8-14-4-3-7-18(14)2)15-9-13(17)5-6-16(15)19/h5-6,9-10,14H,3-4,7-8H2,1-2H3/t14-/m1/s1
4.3 InChlKey
PIIFSFIOOCHDIK-CQSZACIVSA-N
4.4 Canonical SMILES
CC(=O)N1C=C(C2=C1C=CC(=C2)Br)CC3CCCN3C
4.5 lsomeric SMILES
CC(=O)N1C=C(C2=C1C=CC(=C2)Br)C[C@H]3CCCN3C
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
