3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
1.3692 -3.1323 0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 -1.7608 -1.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -0.2507 -0.9962 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 -0.4903 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 -1.2585 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 -2.1126 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 0.8538 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1701 -1.5822 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 -0.4376 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 -1.4773 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8772 1.9385 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 -3.2408 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -2.1032 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1520 -2.6026 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 -3.4722 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 2.3160 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 2.5639 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 -1.4144 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6580 3.3191 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 3.5670 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7530 3.9446 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 0.3296 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 1.2177 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 0.2507 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4823 2.0268 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9242 1.0598 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2676 1.9479 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 0.4392 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 1.2801 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2693 0.2589 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5340 -0.8098 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -3.9319 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2063 -2.8020 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 -4.3409 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9361 1.8377 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 2.2922 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7034 3.6132 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 4.0558 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0938 4.7260 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -0.3730 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7502 1.2892 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 -0.4131 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7498 2.7183 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5363 0.9995 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1463 2.5779 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 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 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-benzylindol-3-yl)-2-oxo-N-phenylacetamide
4.2 InChl
InChI=1S/C23H18N2O2/c26-22(23(27)24-18-11-5-2-6-12-18)20-16-25(15-17-9-3-1-4-10-17)21-14-8-7-13-19(20)21/h1-14,16H,15H2,(H,24,27)
4.3 InChlKey
MQMGZFRIEZRHHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)C(=O)NC4=CC=CC=C4
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
