3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.3734 -0.2877 1.7680 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 0.6653 0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 3.7871 -0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 2.9088 -1.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 -0.9233 -1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9992 0.9761 2.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4708 -1.4164 2.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1239 -0.7539 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 -0.0224 1.3895 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 -1.9427 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 1.4381 -0.2803 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8089 2.8885 0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4442 -3.2928 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7763 -2.6693 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 2.9065 0.0307 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0159 1.5711 0.6980 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4317 0.9459 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 0.9690 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8979 -0.3380 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 -0.8173 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5319 0.1205 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 -2.1728 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0454 -0.2971 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 -2.5904 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 -1.6526 -2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0117 -1.9007 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 1.3053 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1611 3.1216 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7255 -3.3462 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4184 -4.1351 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6486 -3.0928 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9515 -2.3053 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 3.7693 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0942 1.6840 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3523 0.7612 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2124 1.6976 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5897 -0.2034 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 0.4653 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 1.7606 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 4.6778 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1347 3.0179 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -0.7981 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 1.1812 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 -2.9196 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4404 0.4331 -2.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 -3.6456 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4498 -1.9777 -3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 19 2 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 37 1 0 0 0 0
9 18 1 0 0 0 0
9 42 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 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
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3R,4S,5S)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-cyclopropylacetamide
4.2 InChl
InChI=1S/C16H22N2O6S/c19-14(18-10-6-7-10)8-12-15(20)16(21)13(24-12)9-17-25(22,23)11-4-2-1-3-5-11/h1-5,10,12-13,15-17,20-21H,6-9H2,(H,18,19)/t12-,13-,15-,16+/m0/s1
4.3 InChlKey
WOSRXWRSYSDLCC-DARAHFNDSA-N
4.4 Canonical SMILES
C1CC1NC(=O)C[C@H]2[C@@H]([C@@H]([C@@H](O2)CNS(=O)(=O)C3=CC=CC=C3)O)O
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
