3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
1.8393 -0.1112 -0.0711 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.1782 0.1192 0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0967 1.5294 0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5431 -2.0960 0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 -0.7194 -1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 0.3884 -1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 -1.9162 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 0.9347 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 0.2381 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 1.8092 -2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 -2.8566 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -2.4094 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 2.4395 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 0.6520 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 -0.1921 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 0.1121 1.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6038 -0.7006 -0.1062 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0778 -0.3197 -0.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2713 1.1550 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3114 1.9437 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 -0.3007 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -2.0008 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 0.6574 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 1.1007 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 -0.6767 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 0.1978 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 2.0100 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1585 1.9352 -3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 2.5867 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 -3.8935 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 -2.8152 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9865 -2.6107 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 -3.3043 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9159 -2.7252 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -1.6812 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 2.9615 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 2.8726 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4656 2.6807 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 1.0645 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 1.1383 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 -0.4144 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4083 -1.2465 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 0.4206 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 -0.1280 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 -0.5268 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7129 -0.8439 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2071 1.5940 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3997 3.0193 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 -2.5624 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9741 -0.2435 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 49 1 0 0 0 0
5 18 1 0 0 0 0
5 50 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R)-2-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydro-2H-pyran-3,4-diol
4.2 InChl
InChI=1S/C15H30O4Si/c1-10(2)20(11(3)4,12(5)6)19-9-14-15(17)13(16)7-8-18-14/h7-8,10-17H,9H2,1-6H3/t13-,14-,15+/m1/s1
4.3 InChlKey
VYZHAYQIZWKLNP-KFWWJZLASA-N
4.4 Canonical SMILES
CC(C)[Si](C(C)C)(C(C)C)OCC1C(C(C=CO1)O)O
4.5 lsomeric SMILES
CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1[C@H]([C@@H](C=CO1)O)O
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
