3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
2.1334 -2.8930 0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8461 1.9298 -1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0576 -1.1239 -0.7007 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 4.0957 0.3413 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 -1.2130 1.6662 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8294 0.4989 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 1.7907 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 -0.6009 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7687 -1.6056 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 2.8391 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1044 0.1471 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -0.8387 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 -2.8413 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -2.0701 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 -3.0545 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 3.8673 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 5.0546 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 -2.3225 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -1.6509 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 -1.3480 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 -0.4758 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6285 -2.0033 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 0.8194 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9987 -0.9728 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 1.6298 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7746 -0.1624 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 1.1388 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2856 1.3655 -2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 2.1850 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 1.5821 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 3.0217 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 2.4299 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0408 0.6858 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8537 -1.6353 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 -0.0436 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 -3.6084 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 -4.0119 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 4.8235 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7129 3.2718 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 3.3928 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 6.0193 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3244 4.7028 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0111 5.2452 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -3.1279 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1711 -0.8586 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 -1.0834 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0006 -2.3989 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -0.4891 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4944 1.2127 2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7635 -1.9855 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 2.6427 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 -0.6069 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8741 2.1322 -3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9488 0.5091 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4415 1.1186 -3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 34 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
4.2 InChl
InChI=1S/C23H27N3O2/c1-26(2)13-12-19-16-24-22-10-6-17(14-21(19)22)7-11-23(27)25-15-18-4-8-20(28-3)9-5-18/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,27)/b11-7+
4.3 InChlKey
LBVZWEWTNUDWNS-YRNVUSSQSA-N
4.4 Canonical SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)C=CC(=O)NCC3=CC=C(C=C3)OC
4.5 lsomeric SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)/C=C/C(=O)NCC3=CC=C(C=C3)OC
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
