3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
5.4795 -2.0800 0.7490 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 0.7563 0.3471 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 1.8748 -0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 0.5043 1.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7498 1.3040 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9630 -0.8877 -0.3825 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6393 -2.0816 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 -0.7290 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3553 0.9185 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 0.3342 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 1.6321 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 0.4635 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 1.7615 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 1.1780 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6010 0.2526 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 -0.9793 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7789 0.4069 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 -2.0566 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6517 -0.6704 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3466 -1.9022 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 0.0322 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 -1.5550 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2329 -0.5676 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0427 -2.8158 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6472 -1.9648 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8647 -0.2285 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5003 2.0891 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5470 0.0113 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 2.3176 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 -1.1191 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0219 1.3640 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9334 -3.0148 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5690 -0.5503 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0267 -2.7408 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-phenoxyphenyl)sulfonylmethyl]thiirane
4.2 InChl
InChI=1S/C15H14O3S2/c16-20(17,11-14-10-19-14)15-8-6-13(7-9-15)18-12-4-2-1-3-5-12/h1-9,14H,10-11H2
4.3 InChlKey
LSONWRHLFZYHIN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(S1)CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3
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
