3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-1.8298 2.6563 -0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5848 2.1652 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 -1.8838 0.5264 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 1.8343 -0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 -0.0880 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7514 0.3106 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 -1.4693 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 -0.8153 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 2.0602 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 0.7929 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 0.5957 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1917 1.6304 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 -2.2038 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 1.9117 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 -0.1260 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4891 -1.5041 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 0.0097 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 0.4161 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6618 -1.5528 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3538 -1.1675 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -0.7610 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4224 -2.8117 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0052 -0.9613 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 -2.8390 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7149 2.8061 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 2.4978 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2705 1.6692 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 -3.2768 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 1.5938 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3683 0.3960 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 -2.0449 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4059 0.2997 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 1.0252 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6643 -1.7753 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -1.0496 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2149 -3.5567 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1428 -3.2616 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4973 -2.6053 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 24 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 13 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1H-indol-3-yl)-N-[(4-methylphenyl)methyl]-2-oxoacetamide
4.2 InChl
InChI=1S/C18H16N2O2/c1-12-6-8-13(9-7-12)10-20-18(22)17(21)15-11-19-16-5-3-2-4-14(15)16/h2-9,11,19H,10H2,1H3,(H,20,22)
4.3 InChlKey
VDADLUIOHVLGRA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)CNC(=O)C(=O)C2=CNC3=CC=CC=C32
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
