3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-4.6249 0.7512 0.1287 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2896 1.3957 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8439 2.3088 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2055 -0.0991 -0.8899 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9535 0.6034 1.5316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1328 -1.7537 -0.0749 N 0 0 1 0 0 0 0 0 0 0 0 0
1.2980 -0.3688 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 -0.6050 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 -1.9876 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 -0.8681 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 0.2226 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 0.2933 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 -2.6451 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 -3.3656 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 0.7228 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 1.6162 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 -0.3711 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9187 2.2682 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8310 0.2810 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 1.6007 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 -1.3846 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 -3.6195 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 -2.2693 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 -2.7985 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 -3.9982 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 -3.3689 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2407 -3.8216 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4674 1.4045 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 1.1122 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9032 2.1609 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 -1.3848 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 3.2937 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 -0.2355 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9348 2.1084 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 2.5078 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 15 1 0 0 0 0
2 11 2 0 0 0 0
3 35 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
4.2 InChl
InChI=1S/C12H15N3O4S/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18,19)
4.3 InChlKey
VRESBCAKEFFDQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCS(=O)(=O)O
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
