3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
-1.3068 -3.5950 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2357 1.2162 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3919 1.6344 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -2.4826 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 0.5542 -0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3684 1.5346 0.7406 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6220 2.3798 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6909 0.3768 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5692 1.5527 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6078 -0.5158 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8912 0.2120 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4773 2.4555 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 1.9499 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 1.8555 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3900 1.5789 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 1.3901 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0770 1.1135 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 1.0191 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 -1.1594 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 -0.3501 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8457 -1.2048 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1453 -0.7174 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9872 -2.4653 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1656 -0.7449 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 1.0317 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3641 0.6297 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9100 -1.7517 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 1.5061 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7203 1.1514 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 -2.3744 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -2.1005 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7347 2.0529 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7214 1.4406 2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -3.3460 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3870 -3.0720 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 -3.6947 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7494 0.9390 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3774 3.2983 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1345 2.6770 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1621 0.5719 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 -0.1871 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1104 1.3817 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4959 2.1115 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0811 -0.8327 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8526 -1.4251 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5007 0.3771 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4840 -0.4053 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8174 2.5429 -1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 3.4828 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9266 2.1466 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 1.6466 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 1.3231 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 0.8284 -2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9268 -3.3120 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0010 -1.4346 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 1.7414 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4518 2.5739 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0497 -2.1111 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 -1.6221 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8369 2.7928 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9159 2.5668 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 -4.3277 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7219 1.0073 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3410 0.8239 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6456 2.4479 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8104 -3.8307 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 -3.3434 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 -4.4509 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6572 0.2056 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6145 0.4079 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7659 1.3440 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 62 1 0 0 0 0
2 29 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
4 54 1 0 0 0 0
5 18 1 0 0 0 0
5 22 2 0 0 0 0
6 29 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
12 13 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
15 17 2 0 0 0 0
15 51 1 0 0 0 0
16 18 2 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
22 27 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 57 1 0 0 0 0
30 34 1 0 0 0 0
30 58 1 0 0 0 0
31 35 2 0 0 0 0
31 59 1 0 0 0 0
32 37 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 36 2 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-ethyl-2-hydroxy-N-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxamide
4.2 InChl
InChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,33,36H,3,5,8-9,18-19,21H2,1-2H3
4.3 InChlKey
JGQSLTZPBLZNBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C)C(=O)C1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN4CCCCC4)C5=CC=CC=C5
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
