3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-3.6432 1.0867 1.2969 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -5.5642 1.2031 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 1.2283 1.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0797 0.7428 2.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 -0.8287 -1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 3.0410 -2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 1.5800 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 3.1531 -1.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6276 -0.8024 1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9128 2.5352 0.7163 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1231 -0.1035 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5202 -1.7573 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 -0.8063 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2885 -2.4871 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5004 2.5191 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -0.3520 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2934 -2.0058 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 -1.3034 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 2.7912 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5976 2.2297 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 -2.0022 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 2.4846 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3234 -3.6904 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3364 2.7740 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7722 2.2122 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -2.7209 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 -4.4088 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 -3.9241 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 2.4621 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 1.4675 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 0.4497 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3309 -0.6263 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4717 3.0853 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 0.1883 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9842 -2.7433 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 -1.4955 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 3.0146 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9317 2.0452 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 -4.0838 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 2.0019 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 -2.3558 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -4.4835 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9111 -0.6527 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 2.9372 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9456 1.1325 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2009 2.4419 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 0.7527 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3404 0.3290 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9817 -1.4304 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 27 1 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 29 2 0 0 0 0
9 31 1 0 0 0 0
9 49 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 32 1 0 0 0 0
14 21 2 0 0 0 0
14 23 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 25 2 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
22 29 1 0 0 0 0
23 27 2 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
28 42 1 0 0 0 0
30 31 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxyethyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoate
4.2 InChl
InChI=1S/C21H18FNO7S/c22-14-4-7-19(25)18(11-14)13-2-1-3-16(10-13)31(28,29)23-15-5-6-17(20(26)12-15)21(27)30-9-8-24/h1-7,10-12,23-26H,8-9H2
4.3 InChlKey
QRDFCYMUXHUTCS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC(=C(C=C2)C(=O)OCCO)O)C3=C(C=CC(=C3)F)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
