3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
7.0635 -2.6761 -0.0785 I 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 1.4478 2.6151 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8482 5.1343 -0.3739 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0410 -2.3333 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -0.2561 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 -0.0634 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 0.2689 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8083 0.3825 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6024 0.6299 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9109 0.0360 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 0.1396 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4004 0.2715 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4255 0.3712 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6269 -1.1742 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1859 -0.8806 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 -1.8049 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 -1.0205 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 -1.3994 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 -3.2771 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3169 1.4221 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0254 -1.6131 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0544 -1.5501 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7372 2.0482 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 1.9294 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3715 -1.9793 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -1.9162 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5218 3.1988 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 3.0800 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0588 -2.1308 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 3.7147 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6641 0.3598 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5477 1.7245 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1135 -1.0416 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3272 0.4792 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3715 0.6563 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1417 -0.9306 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9467 -0.2312 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1917 1.3449 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 1.4497 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 -0.0589 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 0.8860 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 -3.7429 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7575 -3.6117 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 -3.6592 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 -1.4989 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 -1.3966 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 1.4457 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 -2.1415 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9166 -2.0307 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 3.6956 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 3.4705 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 23 1 0 0 0 0
3 30 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 15 2 0 0 0 0
9 10 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 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 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 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
4.2 InChl
InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
4.3 InChlKey
BUZAJRPLUGXRAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I
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
