3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
3.8957 1.7848 -0.8149 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5984 0.3413 -0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 1.6137 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -4.1458 -1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8327 -1.9787 1.8371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 -0.0552 1.7847 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 2.0920 -1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 1.6788 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 2.3265 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 -1.9002 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 0.8039 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 2.4010 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 3.6965 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8266 3.7709 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6844 4.4186 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -0.4594 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5475 1.5593 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 -2.3517 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7140 -0.2379 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7626 -2.8021 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9515 1.1212 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9587 -3.7049 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 -0.9624 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 -4.1551 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1088 0.3966 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -4.6066 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0688 -0.6450 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3767 4.2067 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7414 4.3329 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7099 5.4852 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 -1.6616 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -0.5074 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 -2.4657 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0009 1.9317 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 -4.8573 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0413 0.6440 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -5.6619 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9737 -1.2055 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -3.3899 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9271 -2.0607 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 22 1 0 0 0 0
4 39 1 0 0 0 0
5 23 1 0 0 0 0
5 40 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
11 19 2 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
18 22 1 0 0 0 0
18 31 1 0 0 0 0
19 23 1 0 0 0 0
19 32 1 0 0 0 0
20 24 2 0 0 0 0
20 33 1 0 0 0 0
21 25 2 0 0 0 0
21 34 1 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
24 26 1 0 0 0 0
24 35 1 0 0 0 0
25 27 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-fluoro-2-(3-hydroxybenzoyl)oxyphenyl] 3-hydroxybenzoate
4.2 InChl
InChI=1S/C20H13FO6/c21-16-8-3-9-17(26-19(24)12-4-1-6-14(22)10-12)18(16)27-20(25)13-5-2-7-15(23)11-13/h1-11,22-23H
4.3 InChlKey
FRSWCCBXIHFKKY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)C(=O)OC2=C(C(=CC=C2)F)OC(=O)C3=CC(=CC=C3)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
