3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-1.2863 0.9753 -0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 0.7562 0.6569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0017 -0.6168 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3494 0.8703 -1.3875 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 1.3383 0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 -2.0253 0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 -1.0123 0.5147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0666 0.3793 0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7453 -1.3678 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 1.4074 0.3219 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7334 -0.2542 0.3492 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2688 2.7753 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 -3.2051 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3497 -2.3914 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3474 0.9715 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0137 0.2762 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5463 1.3580 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2806 -0.2349 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 -0.9709 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1640 0.3558 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 -1.4642 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1103 -2.3113 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1378 1.5394 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8299 -0.1495 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 2.7105 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 3.2000 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5519 3.4715 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 -2.9413 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5740 -3.7097 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 -3.9332 0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -1.5353 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 -3.0504 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2123 -2.9627 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 2.2821 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 1.5286 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8016 0.5504 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 -0.3528 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5588 -1.1863 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0852 0.4852 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 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
14 33 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4R,5S,6R)-5-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl] acetate
4.2 InChl
InChI=1S/C12H21NO5/c1-7-12(18-9(3)15)10(13(4)5)6-11(16-7)17-8(2)14/h7,10-12H,6H2,1-5H3/t7-,10-,11+,12-/m1/s1
4.3 InChlKey
IGEKHVZZCYDRIY-KPQFEUGASA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)OC(=O)C)N(C)C)OC(=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
