3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-0.0556 -0.2747 -1.4895 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 -1.6110 -1.7097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 0.5748 -2.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 2.4585 -0.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6771 -2.5661 0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4634 0.3219 0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6847 1.2076 0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3673 -2.2085 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -1.4811 -1.7319 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 0.6348 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5254 -0.5086 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3378 0.0950 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 1.9082 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 -1.6236 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2398 0.8287 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5255 0.4458 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6489 2.6418 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 2.1020 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6916 0.2795 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 -1.7899 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8406 -0.8384 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 -1.2357 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 3.7651 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -3.6739 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 -0.4268 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 0.9746 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 1.3059 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4543 3.6355 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 2.6788 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 -2.6312 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7199 -1.0284 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 4.5071 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7373 3.7772 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 4.0439 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -3.3579 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -4.3208 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 -4.2727 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5090 -0.9607 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7455 -1.1568 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 0.2529 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 -3.1004 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5344 1.8101 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6175 0.9764 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3708 0.0626 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 19 1 0 0 0 0
7 26 1 0 0 0 0
8 22 1 0 0 0 0
8 41 1 0 0 0 0
9 22 2 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,5-dimethoxyphenyl)sulfonyl-3,6-dimethoxybenzoic acid
4.2 InChl
InChI=1S/C17H18O8S/c1-22-10-5-6-11(23-2)14(9-10)26(20,21)16-13(25-4)8-7-12(24-3)15(16)17(18)19/h5-9H,1-4H3,(H,18,19)
4.3 InChlKey
BTJLANMRMOCCTO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)OC)S(=O)(=O)C2=C(C=CC(=C2C(=O)O)OC)OC
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
