3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.0018 -0.0001 1.8164 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 -1.2593 2.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 1.2594 2.5466 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7914 0.0036 -1.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7833 -0.0035 -1.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 0.0009 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 -0.0009 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9847 1.2093 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9793 -1.2093 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 -1.2067 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 1.2066 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 1.2101 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1109 -1.2102 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 -1.2057 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 1.2057 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6847 0.0027 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6777 -0.0027 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 2.5141 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7008 -2.5141 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7117 -2.5088 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7047 2.5088 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5427 2.1529 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5347 -2.1503 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 -2.1521 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 2.1498 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 2.5994 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 3.3674 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7408 2.5974 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -3.3636 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 -2.6088 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -2.6085 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -3.3594 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -2.6032 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7411 -2.6017 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 3.3628 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6901 2.5941 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7380 2.5904 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0788 -0.8989 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 -0.9064 -1.8412 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 6 1 0 0 0 0
1 7 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 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 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
4.2 InChl
InChI=1S/C16H18O4S/c1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3
4.3 InChlKey
SUCTVKDVODFXFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1O)C)S(=O)(=O)C2=CC(=C(C(=C2)C)O)C
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
