3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-3.8301 -1.3827 -3.1531 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5581 1.5963 -0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 -1.6670 -1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 2.0621 -1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 0.0433 -0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -2.2778 2.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4848 -0.7711 0.6739 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4932 -1.7977 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4587 -1.9548 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5282 -0.5533 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 -1.4150 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1064 -1.7336 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 1.3002 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 -1.7716 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -2.0413 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -2.1202 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 -1.5490 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4215 -2.2580 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 2.8783 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0957 -1.6832 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 -2.0324 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3361 3.0395 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 2.6295 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 3.5969 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 2.7790 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 3.7463 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8967 3.3373 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -0.1408 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0364 -1.3915 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 -2.7533 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 -2.3308 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0431 -2.6527 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 0.0518 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 -0.5405 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7971 -2.1222 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6260 -2.5315 3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 -1.2724 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0744 -2.5294 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7046 3.6680 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 2.9574 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0055 -2.1349 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 2.1891 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 3.9164 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 2.4581 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9269 4.1801 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 3.4525 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 11 2 0 0 0 0
4 13 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2
4.3 InChlKey
CWHKVBJSRGJFFN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)C3=CNC4=C3C=C(C=C4)Br
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
