3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-2.8932 1.1629 -0.5645 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 -2.8188 1.1422 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5988 -1.0896 -0.9799 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5983 -1.9668 -1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 1.0909 -0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1554 0.3528 0.1309 O 0 5 0 0 0 0 0 0 0 0 0 0
-8.2213 2.1279 -0.7612 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0208 -1.1595 0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7946 -0.3208 0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 -1.0319 0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1398 0.9964 -0.2264 N 0 3 0 0 0 0 0 0 0 0 0 0
5.6304 0.9181 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4596 0.5457 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3259 -0.7132 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3086 -0.0962 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 -0.0097 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 0.9367 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7164 1.1327 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1913 -0.2580 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 -1.4070 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8553 0.4251 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3694 1.8851 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7474 -0.8285 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7000 -0.1709 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2078 -1.0984 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 0.0947 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7660 1.8233 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4295 0.7974 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0668 -1.3206 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 1.7351 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 2.1130 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 -2.3868 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8726 2.6919 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6215 -1.3949 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2142 -0.9690 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 0.5102 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3377 2.5768 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5148 0.7553 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0561 -1.7701 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 29 2 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 11 1 0 0 0 0
7 11 2 0 0 0 0
8 14 1 0 0 0 0
8 19 2 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
9 36 1 0 0 0 0
10 26 1 0 0 0 0
10 29 1 0 0 0 0
10 39 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 22 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
15 24 2 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
20 23 2 0 0 0 0
20 32 1 0 0 0 0
21 23 1 0 0 0 0
22 27 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 28 1 0 0 0 0
24 35 1 0 0 0 0
27 28 2 0 0 0 0
27 37 1 0 0 0 0
28 38 1 0 0 0 0
M CHG 2 6 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]-2-oxochromene-3-carboxamide
4.2 InChl
InChI=1S/C18H10N4O5S2/c23-15(11-7-9-3-1-2-4-13(9)27-16(11)24)20-17(28)21-18-19-12-6-5-10(22(25)26)8-14(12)29-18/h1-8H,(H2,19,20,21,23,28)
4.3 InChlKey
SBCXWQJIZHWSHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NC(=S)NC3=NC4=C(S3)C=C(C=C4)[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
