3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
1.2191 3.3583 1.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 -2.1774 -1.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4373 2.5170 -0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 0.4559 -1.4531 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2484 0.9003 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -0.3985 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 2.0626 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6682 -1.1867 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 2.4452 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -2.2967 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2005 -1.0335 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 -1.0619 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8707 2.8221 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 -3.2923 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 2.8011 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 2.3638 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 -2.0500 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2685 -3.1471 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9601 0.8790 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 0.0380 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 -1.3250 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 -0.8755 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0581 -1.7986 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2839 0.7338 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6928 1.1739 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8742 1.8238 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 2.9354 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 3.3119 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 1.6235 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -0.7773 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6022 -2.8392 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -0.2129 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 -4.1463 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 2.2995 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 3.8801 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 2.1027 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 2.8909 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 2.6626 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 -1.9583 2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0237 -3.9026 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 0.4169 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 -2.0172 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 -1.1938 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0847 -2.8569 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
3 36 1 0 0 0 0
4 19 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(1H-indol-3-yl)-N-(2-pyridin-2-ylethyl)butanamide
4.2 InChl
InChI=1S/C19H21N3O/c23-19(21-13-11-16-7-3-4-12-20-16)10-5-6-15-14-22-18-9-2-1-8-17(15)18/h1-4,7-9,12,14,22H,5-6,10-11,13H2,(H,21,23)
4.3 InChlKey
FBGKLCPJOLHDME-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCC3=CC=CC=N3
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
