3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-5.6087 1.0260 -0.0088 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 -0.1309 -0.2283 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 3.0612 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 -4.9891 0.6968 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.1743 -5.9454 -0.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -0.3106 -0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 0.9406 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 1.5504 0.3945 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6001 1.8546 -0.6788 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 -4.9628 0.0330 N 0 3 0 0 0 0 0 0 0 0 0 0
5.2601 2.4340 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -0.2454 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7973 -1.4628 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2077 1.0266 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 1.8484 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 -1.5228 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1997 -2.5767 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 -2.6795 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 -3.7334 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 -3.7848 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 1.1286 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 2.3864 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9765 1.5392 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0248 3.7564 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 2.0673 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 4.2845 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3976 3.4400 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -1.1427 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7347 -0.6942 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1156 -2.5623 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0914 -2.6859 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7683 -4.5743 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2426 2.6816 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6066 3.1993 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8489 0.4699 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 4.4214 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 5.3533 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 3.8656 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 21 2 0 0 0 0
3 15 2 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 22 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
24 26 2 0 0 0 0
24 36 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
M CHG 2 4 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
4-[(3-chlorophenyl)diazenyl]-5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
4.2 InChl
InChI=1S/C16H11ClN6O3S/c17-10-2-1-3-11(8-10)19-20-14-13(21-22(15(14)24)16(18)27)9-4-6-12(7-5-9)23(25)26/h1-8,21H,(H2,18,27)
4.3 InChlKey
LEQSBTDRMOZWRP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)Cl)N=NC2=C(NN(C2=O)C(=S)N)C3=CC=C(C=C3)[N+](=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
