3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-6.4807 -1.6236 0.0314 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 -1.5275 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 3.0147 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 0.9080 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 2.3182 -0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1511 -2.2521 -1.0280 O 0 5 0 0 0 0 0 0 0 0 0 0
5.1453 -2.1949 1.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 -1.9033 0.0597 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0575 0.3344 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 0.7199 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 -1.0563 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 -0.4447 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 1.0058 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 -0.7481 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2117 -1.8375 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 -1.1492 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4709 0.2469 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 2.0448 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -0.2781 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9975 -1.5134 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6197 -0.5737 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 -1.8091 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1717 -1.3392 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3078 4.3815 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 5.2766 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3511 2.0888 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 -2.9203 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 0.3131 1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 -1.8863 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2512 -0.2097 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 -2.4047 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 4.5967 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9087 4.5509 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 1.8661 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 5.1020 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 5.0569 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 6.3310 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
7 8 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
24 25 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
M CHG 2 6 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(4-fluorophenyl)-5-hydroxy-6-nitro-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C17H12FNO6/c1-2-24-17(21)15-11-7-13(20)12(19(22)23)8-14(11)25-16(15)9-3-5-10(18)6-4-9/h3-8,20H,2H2,1H3
4.3 InChlKey
JDTVYJUIRIKAMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)O)[N+](=O)[O-])C3=CC=C(C=C3)F
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
