3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
0.3195 2.4985 -1.7342 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 0.8845 -1.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 3.1795 -1.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 2.7257 -2.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5208 -4.0798 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 -2.2692 -1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8132 -3.9749 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2669 -1.2301 0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 0.3450 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6339 1.5051 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 2.7141 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 -0.8235 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 -0.0824 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 1.4716 1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 3.8833 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 -1.9377 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 -0.9922 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -0.7719 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 0.4390 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 2.6397 2.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 3.8367 1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7709 -2.9979 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2876 -1.3798 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 -1.8319 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 0.0514 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9217 -2.9450 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9797 -0.8581 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9113 0.5566 2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 4.7994 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 -1.9976 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 -1.4002 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 0.0865 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6066 1.1557 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7396 2.6189 3.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9484 4.7303 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 -1.7771 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8827 0.4669 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 -4.7149 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2589 -2.5225 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5461 -3.7640 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5832 -0.7695 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
5 22 1 0 0 0 0
5 38 1 0 0 0 0
6 23 1 0 0 0 0
6 39 1 0 0 0 0
7 26 1 0 0 0 0
7 40 1 0 0 0 0
8 27 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 28 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 30 1 0 0 0 0
17 23 1 0 0 0 0
17 31 1 0 0 0 0
18 24 2 0 0 0 0
18 32 1 0 0 0 0
19 25 2 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 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 36 1 0 0 0 0
25 27 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(3,4-dihydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H
4.3 InChlKey
RRRCKIRSVQAAAS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)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
