3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-0.0008 2.5939 -0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 3.3245 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 3.3241 1.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7827 -0.8490 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 -0.8558 0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 -3.5924 -0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9726 -3.5992 0.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4169 1.5744 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 1.5570 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 1.1675 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 1.1644 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 1.1667 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 1.1643 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 -0.0547 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -0.0598 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 0.3529 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1689 0.3483 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 0.3522 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0481 0.3481 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9940 -1.7432 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9862 -1.7505 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7454 -2.9629 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7359 -2.9710 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 1.4734 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6597 1.4713 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4472 1.4636 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4412 1.4623 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6457 0.0804 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6403 0.0747 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4410 0.0357 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 0.0310 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 -2.0916 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5751 -1.2385 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 -2.0975 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5681 -1.2467 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9097 -3.6817 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7123 -2.6826 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 -3.6903 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7031 -2.6922 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 -2.9355 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 -2.9421 1.3705 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 8 1 0 0 0 0
1 9 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 23 1 0 0 0 0
7 41 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 18 2 0 0 0 0
12 26 1 0 0 0 0
13 19 2 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenoxy]ethanol
4.2 InChl
InChI=1S/C16H18O6S/c17-9-11-21-13-1-5-15(6-2-13)23(19,20)16-7-3-14(4-8-16)22-12-10-18/h1-8,17-18H,9-12H2
4.3 InChlKey
UTNSTOOXQPHXJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1OCCO)S(=O)(=O)C2=CC=C(C=C2)OCCO
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
