3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-2.4108 -2.6955 1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 1.2995 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8021 -1.3692 0.4153 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 0.0160 0.7739 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3417 -0.4760 -1.8337 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2767 1.4544 1.0861 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3171 -2.0367 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 -0.3349 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 -1.0184 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 0.6835 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 -1.7806 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9505 0.4271 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2023 -1.0389 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 -0.2590 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5678 -1.5966 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3782 0.3108 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7082 -0.9069 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 0.0773 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2775 0.3528 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3000 0.5996 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3030 0.8063 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1175 1.1611 1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3835 -1.3915 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0203 1.3099 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8877 -0.6865 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0813 1.7602 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2766 0.8096 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7937 2.4756 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8527 -0.6928 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8079 2.6952 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0281 0.0445 -2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8550 -2.6059 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0429 -2.7482 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 0.1812 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 -0.8497 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 -0.5042 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 -1.5357 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 1.3958 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0141 1.2525 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1470 0.0234 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0473 -1.1429 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0319 -1.3304 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8455 -0.1266 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 -1.5109 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6106 -2.6701 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9243 1.5850 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2690 -2.3044 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9865 -0.5745 -2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0078 2.0592 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2335 1.1541 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9769 -1.2668 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8710 1.9321 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1919 1.3832 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5997 3.2171 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6818 -1.2800 -3.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3964 3.6076 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7641 0.0252 -3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 49 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
17 23 2 0 0 0 0
18 21 1 0 0 0 0
18 25 2 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
20 26 2 0 0 0 0
21 27 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 50 1 0 0 0 0
25 29 1 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]propan-1-one
4.2 InChl
InChI=1S/C25H26N4O2/c30-24(10-9-18-16-26-22-7-3-1-5-20(18)22)28-11-13-29(14-12-28)25(31)15-19-17-27-23-8-4-2-6-21(19)23/h1-8,16-17,26-27H,9-15H2
4.3 InChlKey
ZYTCTMHJQOWIBP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C(=O)CCC2=CNC3=CC=CC=C32)C(=O)CC4=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
