3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.7931 0.3533 -0.0243 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -0.9722 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 -1.0258 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6500 1.0150 1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6122 1.0534 -1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5408 1.2329 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 0.1260 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 0.4141 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 -1.0939 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 2.3579 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 1.7922 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1551 0.1703 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 -2.2995 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 -1.0375 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 -2.2642 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3907 -0.4181 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5001 0.5960 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6973 0.7701 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 0.4397 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0906 3.0721 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 2.9105 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 1.9707 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 1.0056 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7532 2.2756 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 2.5372 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3168 1.1442 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 -3.2445 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -3.1965 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4855 -0.9462 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4243 -1.1455 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4758 0.1020 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4206 1.1187 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4687 1.3490 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate
4.2 InChl
InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3
4.3 InChlKey
QGQSRQPXXMTJCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)OC1=CC2=C(C=C1)OCC2(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
