3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
4.7098 -1.6200 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 -0.4577 1.0322 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9096 2.1531 -0.7117 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8344 1.2345 -1.0387 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 0.1514 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7209 2.2946 1.6624 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -1.4904 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 -0.6273 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 -1.1931 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 -0.7838 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 -1.3289 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 -1.3276 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5711 -0.5577 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2963 0.3999 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5938 -0.0832 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -2.4232 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4479 0.1569 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9595 1.6952 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 0.0662 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1193 -2.2739 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 -1.0291 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2310 -1.0875 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1502 -0.8732 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9895 3.4821 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1409 0.5501 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5896 1.5963 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9984 -0.1320 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9318 1.9712 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3407 0.2428 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8073 1.2943 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7614 -2.5395 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 -0.9137 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 0.4332 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 -0.1795 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3521 -1.8810 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3534 -0.1298 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 -1.8118 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 -1.0518 2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 -2.3784 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7909 -0.2854 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9299 -1.5832 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0175 0.7849 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2954 -3.3995 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1535 2.3238 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 1.0625 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6963 -3.1413 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5524 -1.4215 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6293 -1.8828 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1285 -0.9569 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1597 4.0861 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9413 3.9254 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9314 3.4020 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2233 0.6581 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7247 -0.9540 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3093 2.7886 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0239 -0.2832 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8524 1.5859 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0870 3.0560 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 2.0834 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 17 2 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
5 53 1 0 0 0 0
6 26 1 0 0 0 0
6 58 1 0 0 0 0
6 59 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 0 0 0 0
16 43 1 0 0 0 0
17 22 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-aminophenyl)-4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]benzamide
4.2 InChl
InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30)
4.3 InChlKey
JHDZMASHNBKTPS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C=C1CN2CCC(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N)C
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
