3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
1.0201 -3.6008 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5627 1.7659 -1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 -0.6822 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 -1.7271 0.7572 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8686 -1.0368 1.3103 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7494 -0.9389 -1.4423 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 1.7654 0.9259 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6336 -2.1410 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6159 0.1273 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 -2.5050 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5470 -0.2777 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0562 -0.2057 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9029 -2.3751 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 -1.5358 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5700 1.0148 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5583 -1.1093 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7093 -0.3142 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 -0.2851 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7906 1.4804 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 0.3855 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9278 0.4114 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9324 -0.4544 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4910 0.7378 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0871 3.1615 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 1.0866 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8223 1.0980 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 3.6929 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6120 2.4616 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 -2.4990 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 -2.6489 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 1.2061 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 -0.0613 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 -2.2731 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 -3.5794 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 0.2761 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 -0.0212 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1387 -1.3396 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 -1.1931 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2337 2.4113 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 1.2899 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 0.3813 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0426 0.4203 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 -1.0709 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4447 1.0802 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8903 3.7292 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1245 3.3461 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6190 1.6257 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 3.1651 3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1412 3.5611 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 4.7596 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2700 1.7740 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2221 3.2587 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2223 2.9441 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 25 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 22 2 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
7 40 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 41 1 0 0 0 0
21 26 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
24 27 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
4.2 InChl
InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3
4.3 InChlKey
UCPOMLWZWRTIAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)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
