3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-3.4314 1.0258 1.0686 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 -1.7607 -0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 1.5685 -0.6156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 2.1070 1.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7913 -0.6977 -0.5164 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3308 3.4570 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7736 2.7030 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7245 2.9498 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 1.5546 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 -1.3375 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7730 0.7137 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3702 1.1933 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 -1.5400 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3091 3.0309 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 0.7741 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3002 -0.4999 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2119 0.0860 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 -2.5456 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2762 -1.2772 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 -0.6733 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1321 -0.3364 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0963 -3.3190 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2589 -2.0504 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 -3.0713 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8191 -2.0545 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 -0.6010 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2595 4.5202 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 3.3999 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 3.5379 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 3.0620 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4100 -1.5009 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1879 -2.3278 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5122 1.2481 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 3.8290 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8530 2.0963 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 1.0239 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 0.4511 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0948 -0.2897 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 -1.0456 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9228 -0.1248 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4404 -2.7451 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -0.5098 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 -0.9381 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 -4.1130 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 -1.8602 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1241 -3.6725 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3701 -2.9472 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3230 -2.3029 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5546 -1.2509 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 34 1 0 0 0 0
15 21 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-phenylbutanamide
4.2 InChl
InChI=1S/C21H24N2O2/c1-3-18(15-7-5-4-6-8-15)21(24)22-12-11-16-14-23-20-13-17(25-2)9-10-19(16)20/h4-10,13-14,18,23H,3,11-12H2,1-2H3,(H,22,24)
4.3 InChlKey
GGNAKHXMYIEERM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C1=CC=CC=C1)C(=O)NCCC2=CNC3=C2C=CC(=C3)OC
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
