3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.5772 0.5893 2.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6892 -1.8200 -0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6098 1.6148 0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9965 0.2968 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6693 1.8050 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 1.4493 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 0.1619 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 1.6675 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4876 0.2934 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 2.3211 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8892 -1.1064 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 -0.7844 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 -2.1937 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -2.0329 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 -0.1284 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 -0.5974 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5406 -1.5570 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0235 0.0213 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 2.8396 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 1.1757 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 2.0323 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6589 2.3191 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 3.3797 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 2.0059 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0483 -1.2501 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3029 -0.6602 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -3.1739 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6163 -2.8910 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 -1.7863 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -1.6932 2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0343 -2.2474 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7430 -0.7646 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 0.7391 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 0.5014 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 24 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-acetyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C14H16N2O2/c1-10(17)16(11(2)18)8-7-12-9-15-14-6-4-3-5-13(12)14/h3-6,9,15H,7-8H2,1-2H3
4.3 InChlKey
VEVOJILUBGTUNQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N(CCC1=CNC2=CC=CC=C21)C(=O)C
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
