3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
2.4068 -0.7917 -0.3408 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6268 -1.2789 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 -0.9901 -0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 1.3871 -0.6715 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.5140 0.0431 -0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9321 0.3334 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 1.1504 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3560 1.5600 0.6452 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3379 1.9464 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 1.0313 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1639 -0.2468 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 1.4904 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 0.2827 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 -0.7293 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 0.4575 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 2.2728 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 1.6530 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4866 1.7074 -1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 3.3820 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1730 0.1210 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8445 -0.6883 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5126 -2.1167 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8498 -0.1100 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 3.6742 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5584 -1.6468 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0342 -0.7381 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6085 -2.8772 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9457 -0.8705 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8248 -2.2541 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4740 -2.6688 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9498 -1.7601 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6696 -2.7254 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7437 2.0958 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 2.5533 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9541 1.5669 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8099 2.7520 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3862 1.0891 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 3.6835 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 4.0218 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3077 3.5807 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5923 -2.6421 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9756 0.9677 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 4.3321 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6957 3.8045 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 4.0077 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6758 -1.6156 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2754 -0.0058 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5167 -3.9551 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8909 -0.3849 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6780 -2.8460 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2630 -3.4127 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8802 -1.8055 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3838 -3.5194 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 2 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 33 1 0 0 0 0
8 16 2 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
14 22 2 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 24 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 41 1 0 0 0 0
23 28 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 30 1 0 0 0 0
25 46 1 0 0 0 0
26 31 2 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 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
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C24H21N5O2S/c1-15-19-14-20(32-24(19)28(26-15)17-10-6-4-7-11-17)22(30)25-21-16(2)27(3)29(23(21)31)18-12-8-5-9-13-18/h4-14H,1-3H3,(H,25,30)
4.3 InChlKey
WIEJADKUYLLKPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC4=C(S3)N(N=C4C)C5=CC=CC=C5
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
