3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-0.2211 2.2197 -1.7688 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 0.5916 -1.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 2.5469 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9170 2.7432 -2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8292 -2.8381 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 -3.1152 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 0.0913 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 1.3508 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 2.5506 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2951 -0.7002 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2753 -0.7752 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 1.4166 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 3.8022 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5894 -1.7456 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 -1.9119 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 -0.3740 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 -0.4257 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 2.6688 2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3393 3.8525 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -2.4634 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4098 -2.6977 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3780 -1.0919 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 -1.2115 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -2.1365 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 -2.3474 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4929 0.5143 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0091 4.7095 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 -2.0134 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3875 -2.2020 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0233 0.4326 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 0.4580 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 2.7250 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 4.8132 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 -3.2747 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 -3.5772 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 -0.8318 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -0.9326 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8679 -3.5225 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 -3.8587 0.8256 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 9 1 0 0 0 0
2 7 1 0 0 0 0
5 24 1 0 0 0 0
5 38 1 0 0 0 0
6 25 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
13 19 1 0 0 0 0
13 27 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 2 0 0 0 0
16 30 1 0 0 0 0
17 23 2 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 25 2 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
4.2 InChl
InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
4.3 InChlKey
BELBBZDIHDAJOR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)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
