3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-2.6831 1.3237 -2.4134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 0.3899 -1.0828 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 1.3258 -1.2392 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9680 -0.9275 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 0.4234 1.7017 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 0.1572 -2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1825 0.3827 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 1.2313 -2.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 1.4526 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 -0.6167 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 1.3635 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 -0.1617 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 1.4671 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3418 -3.4504 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8741 -3.3559 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3795 -2.1316 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 0.3579 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2923 0.5380 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1438 -0.4401 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1814 2.7245 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 -4.6652 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 -3.5053 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3200 0.9594 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1714 -0.0187 2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9390 2.8327 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 0.6810 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3381 1.6624 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 0.1902 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 -0.8347 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -0.6010 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7517 0.6092 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 1.0164 -3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6213 2.2159 -2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 2.4545 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5591 1.3871 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5454 -0.8127 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 -1.5881 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 -2.5578 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2498 -4.2582 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 -3.3540 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 -2.1589 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4752 -2.1786 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7533 -0.9757 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 0.7635 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 -0.9995 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8547 3.6261 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 -5.5992 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -4.6295 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 -4.6928 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3876 -3.6593 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 -4.3249 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8350 -2.5695 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1671 1.5046 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 -0.2389 3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2083 3.8024 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0602 1.0083 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9304 1.6924 3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 17 1 0 0 0 0
5 27 2 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 24 2 0 0 0 0
19 45 1 0 0 0 0
20 25 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 26 2 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3-yl]methanone
4.2 InChl
InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)
4.3 InChlKey
DYTOQURYRYYNOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3
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
