3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
6.4628 -3.3381 0.2210 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.0807 1.3320 2.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 0.8621 -1.4011 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 0.7097 1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 1.4999 0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 1.7402 -0.3173 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 0.3210 -0.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1185 1.5709 -0.2685 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9434 1.0353 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0064 0.5261 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 1.3546 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 1.1694 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0053 -0.4873 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 0.1087 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6411 1.7367 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2389 0.1505 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5764 2.3385 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 0.3788 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 -1.8900 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 -1.2269 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4515 -0.5474 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6374 -0.6240 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 -2.6012 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -2.2403 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4000 -1.9381 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1934 -1.9412 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -0.7539 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9285 2.6466 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 0.6036 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 2.1035 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 -0.1324 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 0.4686 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 2.7458 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4929 3.4101 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 2.2121 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 2.2269 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 -2.4255 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 -1.4842 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3990 -0.0322 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6939 -0.3769 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1690 -3.6833 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 -3.2674 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3242 -2.5102 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 35 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,6S)-3-(6-bromo-1H-indol-3-yl)-6-(1H-indol-3-yl)piperazin-2-one
4.2 InChl
InChI=1S/C20H17BrN4O/c21-11-5-6-13-15(9-23-17(13)7-11)19-20(26)25-18(10-24-19)14-8-22-16-4-2-1-3-12(14)16/h1-9,18-19,22-24H,10H2,(H,25,26)/t18-,19-/m1/s1
4.3 InChlKey
PZUOTISMYYMQAB-RTBURBONSA-N
4.4 Canonical SMILES
C1[C@@H](NC(=O)[C@H](N1)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=CC=CC=C54
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
