3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-0.1103 -0.8892 0.5861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3525 1.2749 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 -1.4505 -0.8081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 2.5899 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 1.0445 0.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 -3.5719 0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 2.8122 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 -0.9644 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1165 3.3025 1.8812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4099 -5.6042 0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1368 -0.5723 -1.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 0.6441 -0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2487 -0.8456 0.0304 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9504 1.2870 0.3949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9014 -1.5389 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3199 0.4629 0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9427 -3.0008 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7594 2.3514 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 -1.4393 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6332 0.9167 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 3.5019 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 2.9077 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4246 -2.1055 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4684 -4.8922 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 4.8159 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3875 2.0542 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 -0.3512 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6899 1.9238 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4835 -0.4816 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -5.3581 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 0.6558 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5962 0.5201 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 0.7487 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -0.9578 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1835 1.3578 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 -1.5073 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6086 0.4951 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 -3.0679 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -3.5529 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8101 2.1492 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 3.7686 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 3.2380 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1176 -3.1440 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4451 -2.0961 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 -1.5609 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 4.6980 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4094 5.5437 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 5.1858 -0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9667 3.0446 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 -1.2507 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 2.8196 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8913 -1.4793 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 -5.2684 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 -6.4085 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 -4.7688 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1428 1.4556 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 21 2 0 0 0 0
10 24 2 0 0 0 0
11 32 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 25 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 30 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C21H24O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-9,17-21H,10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
CDLMQSSFJCERSO-YMQHIKHWSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)C=O)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C=O)OC(=O)C)OC(=O)C)OC(=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
