3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
0.3041 1.0842 0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 -0.8473 -2.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -1.9420 1.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6623 2.3428 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 1.1731 0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4255 1.0993 -0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 -2.8638 -2.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5600 -2.0429 2.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9711 0.5717 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 -0.4828 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7861 -1.1603 -0.9343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7517 0.0005 -0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2279 -1.3806 0.1916 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9375 -0.0781 0.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1067 1.0791 0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3844 -0.0482 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 0.1132 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1101 3.3902 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -1.7945 -2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 -2.2250 2.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3009 -0.6038 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 4.7049 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 -1.3334 -3.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -2.8034 3.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 1.3599 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7665 2.6874 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 -2.0754 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 0.4611 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 -2.1179 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 0.0966 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 0.8972 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 -0.8884 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4196 -0.0916 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 -1.2625 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 3.4460 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 3.2155 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4505 -1.5947 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 -0.7072 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2306 -0.0333 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 4.6809 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 4.8921 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 5.5361 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9889 -0.3982 -3.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -1.2018 -4.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -2.0881 -4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 -3.0207 4.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2408 -2.0820 3.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 -3.7348 3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8110 2.8258 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1706 3.4892 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7037 2.7186 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
6 17 2 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 25 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 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
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-ethoxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C16H25NO9/c1-6-22-16-13(17-8(2)18)15(25-11(5)21)14(24-10(4)20)12(26-16)7-23-9(3)19/h12-16H,6-7H2,1-5H3,(H,17,18)/t12-,13-,14-,15-,16-/m1/s1
4.3 InChlKey
POOQFLLMEIHRRF-OXGONZEZSA-N
4.4 Canonical SMILES
CCOC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
4.5 lsomeric SMILES
CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
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
