3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-8.0066 -1.2011 0.6335 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 2.9813 1.2857 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 -2.1396 -0.8655 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8023 -3.1733 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 -2.3715 -2.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -0.9883 -0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 -1.3964 0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 -1.5933 -0.9674 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 -1.9895 1.2646 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6109 0.4407 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1474 0.0027 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 -0.6366 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 1.7925 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 -0.7743 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 -1.5409 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9368 2.9110 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7389 1.9403 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 -0.4055 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -1.2750 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 4.1758 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 3.2051 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0544 4.3228 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8632 -0.5373 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4039 -1.4068 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5195 -0.6930 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3180 -1.0380 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 -1.9090 2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -0.5065 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 0.2270 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 0.6353 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6679 1.3687 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 1.5729 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 0.3877 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5619 0.8263 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 -0.4482 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 2.8099 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 1.1029 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -1.3306 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1785 -0.0249 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3391 -1.5625 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 5.0463 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 3.3208 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 5.3078 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5643 -0.2487 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 -1.7971 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 -2.1089 3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0170 -0.9118 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 -2.6745 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 -1.2232 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 0.0913 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3678 0.7816 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 2.0918 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 32 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 8 1 0 0 0 0
3 25 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 12 2 0 0 0 0
8 15 1 0 0 0 0
8 38 1 0 0 0 0
9 15 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
19 24 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
4.2 InChl
InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)
4.3 InChlKey
AXJQVVLKUYCICH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2CC(C(=N2)C3=CC=C(C=C3)Cl)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
