3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
0.0570 1.8104 0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4384 -2.2942 0.4222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 1.4418 -1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -1.1420 -1.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 1.6521 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 0.0451 2.7265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0606 -3.2718 -1.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1024 -1.7933 0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 2.7742 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 -0.6324 0.5940 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -1.0074 -0.1951 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4578 -0.1244 0.6243 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8917 -0.3977 -0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8463 1.0808 -0.6359 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4018 1.3290 0.1434 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2118 1.7510 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5565 2.7106 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 -0.5019 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 -3.3393 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 -1.7939 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4243 3.1039 -2.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0109 2.6475 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0246 -1.1412 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -4.6167 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4714 -2.5296 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8577 2.2091 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1774 2.0301 2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -1.1026 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1193 -0.1545 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 -0.4742 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 1.1783 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9809 1.9319 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 1.2725 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 2.8115 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1394 -1.0574 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0339 3.4804 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 2.3646 -3.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8702 4.0844 -3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3689 3.1354 -3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 1.8603 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5194 3.6005 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0966 2.4078 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4479 -0.7264 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7139 -0.9441 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8982 -2.2217 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -4.7806 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0262 -5.4523 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6662 -4.5744 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 -3.0172 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8185 -3.2955 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 -1.8258 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2175 0.9649 2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1541 2.4733 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 2.5349 3.1852 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 15 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 26 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 26 2 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 25 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 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C17H27NO9/c1-8(2)24-17-14(18-9(3)19)16(26-12(6)22)15(25-11(5)21)13(27-17)7-23-10(4)20/h8,13-17H,7H2,1-6H3,(H,18,19)/t13-,14-,15-,16-,17+/m1/s1
4.3 InChlKey
KMIQMFHPUJUDMC-HHARLNAUSA-N
4.4 Canonical SMILES
CC(C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
4.5 lsomeric SMILES
CC(C)O[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
