3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
3.2810 -2.2941 -0.2634 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 1.3091 0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0010 1.5592 -1.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 3.4885 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2996 -2.9965 0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 -1.4069 -1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7694 0.1993 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -1.4494 0.8026 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 1.0512 0.6951 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6077 0.3423 1.0916 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2210 2.1104 -0.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1017 2.5170 0.3497 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7436 0.9838 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4150 -0.4906 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5565 -0.6865 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8561 0.0915 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5158 -1.4338 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.9008 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1093 3.1585 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5962 -1.6484 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 -3.5037 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0378 1.6118 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5845 0.0896 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 2.9648 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 3.1768 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3109 1.4647 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 1.7744 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8453 0.2297 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 -1.0888 1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 0.0311 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5862 0.7102 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 -0.6066 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0650 -2.2420 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -1.9047 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1009 -0.6422 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -1.6729 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7040 4.0703 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4164 2.4661 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1346 -2.3918 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3511 -1.1058 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1108 -2.1828 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1968 2.2952 -2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 -1.8245 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 3.8996 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 -4.1690 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 -4.0781 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3739 -3.0082 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 42 1 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 18 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]methanesulfonamide
4.2 InChl
InChI=1S/C13H26N2O5S/c1-9-3-5-15(6-4-9)12-10(7-14-21(2,18)19)20-11(8-16)13(12)17/h9-14,16-17H,3-8H2,1-2H3/t10-,11+,12+,13-/m1/s1
4.3 InChlKey
BMSVXGQUQSNCFW-MROQNXINSA-N
4.4 Canonical SMILES
CC1CCN(CC1)[C@H]2[C@H](O[C@H]([C@H]2O)CO)CNS(=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
