3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
2.4478 -2.3571 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 1.0982 1.0928 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.3784 3.0477 -1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 -1.7430 1.0521 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.5746 -1.8478 0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 -1.0836 0.3666 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7149 0.4997 1.4234 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 2.4824 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 3.3129 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 2.5302 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8416 2.9384 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 2.1791 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8950 1.0305 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7635 0.2744 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 2.7328 -2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4237 -0.1080 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 -1.1524 2.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1808 -1.5150 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 3.3473 -2.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2899 1.2216 -2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8730 -2.2172 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 -3.0463 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5158 -3.5272 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -2.3349 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 -3.1694 -1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 -1.9289 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2212 -0.5510 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 -0.8549 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3423 0.2779 1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5581 -0.3093 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5999 0.7730 2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3247 2.9251 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 4.3636 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5822 3.3375 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0511 1.9634 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 3.5691 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1713 1.9358 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 3.6351 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2510 2.2984 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 1.1175 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 0.9042 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4071 1.9281 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 0.1390 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 0.7683 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 3.1850 -3.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 -0.0174 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5061 0.0244 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5163 -1.7841 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 -1.1348 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 -1.6296 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 -2.2489 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 2.8874 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 4.4229 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0461 3.2222 -3.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 0.7325 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 0.7155 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5569 1.0191 -3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 -3.3805 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 -4.1864 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 -3.5475 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1936 -0.8126 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 -1.4858 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 0.5367 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 -0.5150 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7476 1.4242 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 21 1 0 0 0 0
5 24 2 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 61 1 0 0 0 0
7 30 2 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
23 25 2 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 60 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide
4.2 InChl
InChI=1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31)
4.3 InChlKey
XNUNVQKARNSSEO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1CCC(CC1)N2CCCN(CC2)C3=CC=CC(=N3)C(=O)NC4=CC=NC=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
