3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
1.4305 1.8359 2.6050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7425 5.6690 -0.3748 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7350 -2.2550 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6679 -0.3136 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7006 0.6263 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 -0.0220 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 0.6330 -0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5042 0.3685 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7786 -0.1715 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7976 -0.0746 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1358 -1.4949 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 0.1729 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 0.2663 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1905 -0.6263 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 -2.9281 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 -2.6982 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 -1.3222 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 -0.6714 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3706 -1.0589 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 -3.6697 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -0.8959 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3855 -3.2519 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 1.8177 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 -1.8835 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4752 -4.2732 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 2.4658 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 2.3529 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 3.6585 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 3.5456 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8538 4.1984 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5435 0.0222 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5292 1.4643 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9026 -1.2608 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2312 0.2419 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2634 0.4077 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9232 -1.1570 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -0.2942 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 1.2588 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1781 1.3570 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8363 -0.1327 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 -3.4681 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 -3.4245 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 0.9539 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7881 -4.7222 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 0.1531 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7683 -1.5819 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8180 -4.4443 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1323 -5.2262 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3259 -3.9455 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4425 1.8558 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8362 4.1692 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 3.9544 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 30 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 18 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dichlorophenyl)-6-methyl-N-piperidin-1-yl-4H-indeno[1,2-c]pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C23H22Cl2N4O/c1-14-5-7-17-15(11-14)12-18-21(23(30)27-28-9-3-2-4-10-28)26-29(22(17)18)20-8-6-16(24)13-19(20)25/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,27,30)
4.3 InChlKey
FNOMTMVRTBHRET-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)C3=C(C2)C(=NN3C4=C(C=C(C=C4)Cl)Cl)C(=O)NN5CCCCC5
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
