3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-8.1060 -1.8220 -0.6044 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 2.9501 -0.3524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 -2.0473 -1.4344 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -2.5595 -2.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 -2.9029 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 1.2858 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 -0.5141 -0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 -1.1567 -0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -1.2328 0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 -1.3293 -1.4572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 1.0255 3.3087 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 0.9378 -1.4318 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3560 0.6921 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3224 -0.3875 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 2.0662 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -1.0176 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7323 -0.7364 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6087 -0.9010 1.9850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9063 -1.8120 3.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 3.3288 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 1.8592 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6743 -3.2979 2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 -1.5989 3.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1976 -1.5769 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6196 -0.2319 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 0.5718 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 4.3843 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6626 2.9147 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 4.1773 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5501 -1.9126 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9720 -0.5676 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -0.6404 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4372 -1.4080 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 -0.2684 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9161 0.0978 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5209 0.8420 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 1.2081 -1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0277 1.5802 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 1.0884 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 0.5250 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 1.5200 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4510 -1.0454 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 -1.5443 4.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4302 3.5032 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 0.8967 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4125 -1.1891 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 -3.4651 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8222 -3.8999 3.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -3.6688 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5247 -2.2222 4.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 -0.5615 3.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0788 -1.8718 2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 -1.9760 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 0.4134 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0416 5.3674 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 2.7544 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 4.9991 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8989 -2.5674 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 -0.1694 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7108 0.4378 3.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 1.9911 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 -0.8265 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6871 -0.1716 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7479 1.1204 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1120 1.7750 -2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 38 1 0 0 0 0
3 4 2 0 0 0 0
3 5 2 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 14 2 0 0 0 0
9 16 2 0 0 0 0
9 18 1 0 0 0 0
10 16 1 0 0 0 0
10 46 1 0 0 0 0
11 26 1 0 0 0 0
11 60 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 39 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
15 20 2 0 0 0 0
15 21 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 27 1 0 0 0 0
20 44 1 0 0 0 0
21 28 2 0 0 0 0
21 45 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
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 30 1 0 0 0 0
24 53 1 0 0 0 0
25 31 2 0 0 0 0
25 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 33 2 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
34 36 1 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 38 2 0 0 0 0
36 64 1 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
4.2 InChl
InChI=1S/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24+/m1/s1
4.3 InChlKey
GTCSIQFTNPTSLO-RPWUZVMVSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)N)N=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
CC(C)[C@@H](C(=O)N)N=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2C[C@@H](C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
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
