3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-3.2842 3.1429 0.0678 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 -2.1669 -1.4642 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 -1.4402 -1.2465 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 -2.5360 0.8224 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 1.7910 1.5866 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 -2.9007 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0811 -0.7282 2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 0.3450 1.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2828 -0.8999 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 -3.3633 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1573 -1.9071 1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2173 1.0994 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3515 0.4737 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 1.9992 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -0.4583 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 0.7933 2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 -2.6149 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 0.7379 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9647 -1.5158 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 1.1030 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1389 1.2740 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9028 2.9062 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7394 -0.7019 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8265 0.6717 1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 2.0045 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 2.8914 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 -3.0276 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 -3.4508 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 -0.3089 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 -1.1141 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 -3.2601 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1509 -4.4264 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 -2.6724 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -1.6059 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 -0.6853 -2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 0.4925 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -2.9775 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 1.6931 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3534 2.2992 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9053 -2.5844 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 0.4350 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 3.6004 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 -1.1490 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4400 1.2691 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5137 2.0144 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6108 3.5840 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 39 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 13 2 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 22 2 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 25 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-bromoindol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
4.2 InChl
InChI=1S/C21H20BrN3O/c22-18-5-3-7-20-17(18)9-12-25(20)13-10-21(26)23-11-8-15-14-24-19-6-2-1-4-16(15)19/h1-7,9,12,14,24H,8,10-11,13H2,(H,23,26)
4.3 InChlKey
IMMYSKDVVQXVME-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)CCN3C=CC4=C3C=CC=C4Br
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
