3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.0464 -2.9186 -2.1475 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7732 2.9209 -0.2771 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 1.9016 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7977 -1.9830 1.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 0.1753 -0.6371 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 -0.8214 0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 0.3070 -0.3125 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 1.6308 -0.3702 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 -2.6973 2.0276 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 0.0661 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2735 0.5474 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7791 0.7430 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5352 -0.8808 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9252 1.6214 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 0.6403 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 1.5220 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7039 0.7892 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 -1.8512 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3223 -0.5061 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6781 -0.2082 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 -1.5037 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4746 -1.3547 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4796 1.8598 2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8949 -0.3545 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1553 0.8996 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 1.5170 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 -0.4721 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3158 2.5311 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 1.8798 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0542 1.2797 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8856 2.5614 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 -0.6220 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5984 -0.0987 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 -2.1238 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 -2.6365 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -3.4062 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0086 1.0761 2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 2.8247 2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 1.6901 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 16 2 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 18 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
22 34 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-3-carboxamide
4.2 InChl
InChI=1S/C14H16ClN5O2S/c1-3-20-7-10(12(19-20)13(16)21)18-14(23)17-9-6-8(15)4-5-11(9)22-2/h4-7H,3H2,1-2H3,(H2,16,21)(H2,17,18,23)
4.3 InChlKey
PCHRYHSDDPPZBV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=N1)C(=O)N)NC(=S)NC2=C(C=CC(=C2)Cl)OC
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
