3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
5.4717 -1.7988 0.3883 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3239 5.3422 0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5606 -2.8845 1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1774 -1.9012 -0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 -0.7429 -0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 -1.4159 -0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9288 -0.3409 1.1534 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 0.3497 -1.5509 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2936 0.0738 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 -0.9683 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 1.6720 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 -0.9854 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6865 -1.4310 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 2.6357 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 1.9368 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0576 -0.6457 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4690 -1.5875 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4951 3.8700 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6591 3.1712 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8570 -0.9077 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7585 -2.3986 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7848 -1.4886 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4052 -0.8938 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 -1.8355 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 4.1379 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0993 -1.3515 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 -2.8425 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1713 -2.3190 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 5.5500 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4022 0.2965 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -0.3860 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9121 0.9551 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5693 2.4412 -2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 1.2073 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 -0.1909 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 -1.8626 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0523 4.6190 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 3.3129 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 -0.1600 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 -2.8224 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 -0.6121 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 -2.2920 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0111 -0.9457 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 -3.5957 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1386 -2.6649 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1215 -0.3718 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.2992 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 4.8545 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2489 5.5184 2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 6.5590 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 10 2 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 34 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
17 24 2 0 0 0 0
17 36 1 0 0 0 0
18 25 2 0 0 0 0
18 37 1 0 0 0 0
19 25 1 0 0 0 0
19 38 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
21 27 2 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C22H21N3O3S/c1-28-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)24-25(22)18-9-13-20(14-10-18)29(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27)
4.3 InChlKey
QBNZBMVRFYREHK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=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
