3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-0.7453 -3.3494 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4078 2.5690 0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -2.2352 0.6159 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 0.6796 -0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1357 1.6365 1.7726 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2611 0.4526 0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 -0.1611 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0741 -0.9674 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3140 -0.9807 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4456 -2.2370 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -0.5730 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 1.1912 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6302 -0.5135 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8603 0.8314 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 -1.5798 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 1.6725 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 2.0547 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8452 1.1136 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8841 2.5995 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 1.6222 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 -1.7500 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 -2.3354 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2139 1.3594 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4082 1.9787 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 1.0374 -2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5588 1.4700 -2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 -2.6760 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7817 -3.2614 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 0.6328 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6096 2.3234 2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 -3.4317 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6568 0.8272 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3421 -3.0373 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7120 1.8730 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4126 -1.1904 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9964 2.7175 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8252 2.9687 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 3.4897 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 1.6865 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8446 -1.1660 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 -2.2112 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4040 2.3107 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 0.6441 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3558 -4.0562 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 1.4104 -3.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 -2.8076 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 -3.8497 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7355 0.0611 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2803 -0.0975 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0721 1.0758 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8569 3.0322 3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5431 2.8700 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7785 1.6072 3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 -4.1523 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0604 -0.5066 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9569 1.0939 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8139 1.6802 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2405 -0.0296 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 44 1 0 0 0 0
2 23 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 11 2 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 23 1 0 0 0 0
6 32 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 25 2 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
22 28 2 0 0 0 0
22 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 31 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-N-methyl-1H-indole-6-carboxamide
4.2 InChl
InChI=1S/C26H26N4O2/c1-27-25(31)19-12-13-21-22(15-19)29-26(32)23(21)24(18-9-5-4-6-10-18)28-20-11-7-8-17(14-20)16-30(2)3/h4-15,29,32H,16H2,1-3H3,(H,27,31)
4.3 InChlKey
UPICVLXBXZXYIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=CC(=C3)CN(C)C)C4=CC=CC=C4
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
