3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
8.4758 -1.2220 -1.4920 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 -0.4664 1.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1326 2.4255 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 -1.2512 1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7762 2.4726 -1.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9472 -0.0011 -0.9612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 0.0913 0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5716 0.8274 0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 -1.2832 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 -1.4227 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5968 -0.1021 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 -0.3772 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 0.9266 1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5699 0.7893 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 -2.3288 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1149 -2.6038 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 -3.4953 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 -3.6326 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 0.5169 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6210 1.3006 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0819 1.1827 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 -0.0878 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 0.6200 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6037 0.0122 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9312 2.2424 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6975 1.6568 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5260 -0.6213 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0446 1.4523 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9748 -0.0987 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3022 2.1314 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8733 -0.8258 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6325 0.2111 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8240 0.9610 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 1.8330 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 1.5923 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6411 -2.2768 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1703 -2.7432 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -0.7631 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4364 -4.2958 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 -4.5407 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 0.8526 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 1.3697 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 1.7593 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9843 -0.8244 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5460 3.1609 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2387 2.6245 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0034 -1.4706 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9638 2.9558 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3198 -1.7974 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8914 0.8744 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2055 3.2539 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1790 -0.9161 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 28 1 0 0 0 0
5 51 1 0 0 0 0
6 32 1 0 0 0 0
6 52 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 38 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 29 1 0 0 0 0
24 44 1 0 0 0 0
25 30 2 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
30 33 1 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
33 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]naphthalen-1-yl]-3-fluorobenzamide
4.2 InChl
InChI=1S/C25H19FN2O5/c26-16-5-3-4-15(12-16)25(32)28-20-9-11-23(19-7-2-1-6-18(19)20)33-14-24(31)27-17-8-10-21(29)22(30)13-17/h1-13,29-30H,14H2,(H,27,31)(H,28,32)
4.3 InChlKey
FAUNPVFPOMPBQA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC=C2OCC(=O)NC3=CC(=C(C=C3)O)O)NC(=O)C4=CC(=CC=C4)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
