3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-1.7694 1.4778 0.0193 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 1.8870 -0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 1.3405 1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 2.7940 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8047 -1.5665 -0.2010 N 0 0 2 0 0 0 0 0 0 0 0 0
2.3659 -0.2892 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9622 0.5135 -1.1251 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5110 -1.3830 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 -0.0850 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3774 0.6685 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7605 -0.0581 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3547 -2.5458 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0916 -2.6060 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3314 0.6545 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 1.1744 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6681 -1.0601 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5008 -0.3574 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3540 1.0397 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7763 -0.6308 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 -1.0054 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 0.3918 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6121 1.4023 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0408 -0.8321 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5128 0.3991 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0940 -1.3237 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5811 -0.1012 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1485 -3.1837 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 -2.2390 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5741 -3.1468 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0977 -2.5451 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9875 -3.5954 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 -2.5397 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 1.9700 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3435 -2.0184 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 -0.6684 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 1.8282 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8686 -1.8008 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3914 0.6926 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9800 2.3587 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7426 -1.6100 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5816 0.5768 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5918 -1.3503 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9736 -2.3625 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7442 -0.8058 1.0853 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 14 1 0 0 0 0
2 10 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 22 1 0 0 0 0
15 33 1 0 0 0 0
16 23 2 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 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)-4-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C18H19N3O3S/c1-13-9-11-16(12-10-13)25(23,24)19-17-14(2)20(3)21(18(17)22)15-7-5-4-6-8-15/h4-12,19H,1-3H3
4.3 InChlKey
NNMNPMAXQJPMDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
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
