3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
3.8306 -0.4444 0.5042 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 0.9309 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2301 -0.3710 0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0122 0.9352 0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3811 -0.9866 1.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 -1.2537 -0.6947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3936 -1.2785 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6825 -0.4105 -0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3918 -0.1799 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -1.9141 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3189 -2.3545 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 1.0402 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9592 -0.2363 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3072 2.2327 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 0.9594 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0530 2.1855 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4061 0.4218 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 0.4156 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4156 0.3080 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4434 -0.8130 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -1.1700 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 -2.4132 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0073 -2.6627 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 -3.0454 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -2.9450 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 -1.9228 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -1.2105 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 3.1770 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 3.1079 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 1.4555 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1586 0.0132 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8604 1.0167 2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1746 -0.6065 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2076 0.8137 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1305 -0.4812 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7211 0.8211 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3390 1.0102 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 20 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
4.2 InChl
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
4.3 InChlKey
IRCMYGHHKLLGHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)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
