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
-3.8299 -1.3833 -3.1530 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 1.5964 -0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 -1.6668 -1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 2.0626 -1.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 0.0437 -0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2696 -2.2782 2.2118 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4850 -0.7709 0.6739 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4935 -1.7974 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 -1.9543 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5283 -0.5527 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -1.4149 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1066 -1.7337 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 1.3005 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 -1.7718 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0473 -2.0415 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 -2.1207 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 -1.5493 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4212 -2.2587 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0450 2.8783 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 -1.6837 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 -2.0331 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3365 3.0393 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4359 2.6299 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 3.5966 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 2.7795 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 3.7463 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8973 3.3376 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 -0.1406 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 -2.7530 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 -1.3911 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4398 -2.3301 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 -2.6522 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 0.0525 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7037 -0.5398 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7975 -2.1222 2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 -2.5319 3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 -1.2726 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 -2.5302 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 2.9575 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7041 3.6682 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0052 -2.1357 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 2.1898 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 3.9159 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5823 2.4588 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 4.1799 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 3.4529 1.3877 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 (2R)-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/t19-/m1/s1
4.3 InChlKey
CWHKVBJSRGJFFN-LJQANCHMSA-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
C1C[C@@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)C3=CNC4=C3C=C(C=C4)Br
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
