3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-0.1172 -2.0916 0.5513 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 2.0242 0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 0.5052 -0.5682 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4192 -2.1831 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 -0.5413 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 1.9481 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 0.6444 0.4140 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 0.7530 -0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1102 0.0003 0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3619 -0.0372 0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1403 -1.4827 0.2394 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2102 -1.5170 -0.1593 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2014 1.0274 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 -2.2719 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7410 1.7053 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 0.3321 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 1.4957 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5566 -3.4163 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 1.1399 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2407 1.9657 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9254 0.0183 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 0.0060 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2824 -1.6350 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0571 -1.6268 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 1.5730 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 0.1114 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 1.6828 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 -2.2090 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 -1.9415 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -3.3351 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3727 1.8671 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6476 2.6709 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 1.7015 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 1.5761 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 -3.9009 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 -4.0796 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6409 -3.2490 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 0.8830 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0908 0.8989 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3385 2.2117 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8027 2.3672 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8115 2.7596 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 1.1383 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-5-[acetyl(methyl)amino]-4-hydroxy-2-methoxy-4,6-dimethyloxan-3-yl] acetate
4.2 InChl
InChI=1S/C13H23NO6/c1-7-10(14(5)8(2)15)13(4,17)11(20-9(3)16)12(18-6)19-7/h7,10-12,17H,1-6H3/t7-,10-,11+,12-,13+/m1/s1
4.3 InChlKey
CHNOXUXFDGWTDL-HCLZXYDTSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@]([C@H]([C@@H](O1)OC)OC(=O)C)(C)O)N(C)C(=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
