3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
2.9925 2.9151 -0.3334 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 0.6887 0.0164 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0314 1.8141 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 -0.1509 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 4.0950 0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 2.9954 -1.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 0.3887 -1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 2.0495 0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 -4.3419 -0.3675 O 0 5 0 0 0 0 0 0 0 0 0 0
3.1965 -2.9256 1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3366 -3.2637 0.2693 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0444 -0.3481 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0547 0.9357 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9234 -0.7034 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6445 2.0995 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0883 0.1886 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 -1.1961 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 -1.9068 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 -2.3995 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2698 -2.7548 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 2.0011 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4213 -0.1806 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7952 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 1.1951 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5217 3.0123 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 2.2712 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 0.0487 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 1.2510 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 -0.9013 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 -2.1975 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 -3.6844 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7122 1.8339 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 1.0522 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 2.5925 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4211 0.2499 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4915 -1.2353 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8791 -0.0575 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 21 1 0 0 0 0
2 4 1 0 0 0 0
2 7 2 0 0 0 0
2 8 2 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
M CHG 2 9 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(methylsulfonyloxymethyl)-5-nitrophenyl]ethyl methanesulfonate
4.2 InChl
InChI=1S/C11H15NO8S2/c1-21(15,16)19-6-5-9-7-11(12(13)14)4-3-10(9)8-20-22(2,17)18/h3-4,7H,5-6,8H2,1-2H3
4.3 InChlKey
LKAUEFVAFZBLFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)OCCC1=C(C=CC(=C1)[N+](=O)[O-])COS(=O)(=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
