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
0.0927 -0.8598 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 0.7618 -0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4049 -0.7117 -0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 1.8859 1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 -1.3571 1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9340 0.7442 -0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2204 0.7207 -0.5053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 -3.2837 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 2.9789 -1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0925 -2.7349 0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 2.1930 1.5012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 -0.2679 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7981 0.8005 1.0589 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1218 -0.6423 0.0888 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2729 -1.2817 0.8744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2520 -1.3316 -0.2036 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6251 -0.9586 0.2289 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1255 1.3299 0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7584 0.5418 -0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5260 1.0652 -0.7920 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0627 0.1767 0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7349 -2.3478 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 2.5786 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 0.2204 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 0.3910 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0347 -1.0957 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 -0.9043 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -1.8781 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 -1.5257 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9300 1.9449 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 1.0807 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 0.6030 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 -0.3810 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4741 -1.8597 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 -2.8866 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 2.8864 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5793 3.0910 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 -2.9489 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8304 -3.1457 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6248 2.5820 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 2.9837 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 2.2453 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5637 -0.8610 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 0.3049 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9380 0.0751 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -3.9182 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4340 3.9448 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 17 1 0 0 0 0
5 43 1 0 0 0 0
6 19 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 45 1 0 0 0 0
8 22 1 0 0 0 0
8 46 1 0 0 0 0
9 23 1 0 0 0 0
9 47 1 0 0 0 0
10 15 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 22 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
4.2 InChl
InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1
4.3 InChlKey
QLTSDROPCWIKKY-PMCTYKHCSA-N
4.4 Canonical SMILES
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)O)CO)N)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O)CO)N)O)O)O
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
