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
6.4812 1.9938 -1.3965 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 -0.6716 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8722 -0.0383 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 -4.1722 -0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0778 0.2627 -1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9707 2.8421 1.1867 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.7232 3.1826 -0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4681 2.5379 0.0780 N 0 3 0 0 0 0 0 0 0 0 0 0
0.6040 -2.4348 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4321 -1.0638 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6109 -1.8321 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 -3.0123 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5082 -0.2332 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -3.0375 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 -0.8195 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 -1.8810 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 -2.2075 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -0.7309 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 -0.3899 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 -0.0157 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5831 1.4298 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2844 0.6983 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0122 1.0727 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 0.4720 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 1.3099 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 1.5886 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2693 2.4264 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5752 2.7235 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 0.8336 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 -4.1042 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 -2.8336 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 -2.6421 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1894 -0.9524 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7039 -0.2848 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7104 0.9475 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2218 1.6192 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7135 1.2389 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8415 2.7927 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3888 3.3342 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 28 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 12 2 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 3 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 37 1 0 0 0 0
27 28 2 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
M CHG 2 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
4.2 InChl
InChI=1S/C20H11NO6S/c22-19-15-8-7-14(26-20(23)18-2-1-9-28-18)11-16(15)27-17(19)10-12-3-5-13(6-4-12)21(24)25/h1-11H
4.3 InChlKey
MZGROUUDMQBKAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CSC(=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CC4=CC=C(C=C4)[N+](=O)[O-])O3
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
