3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 70 0 1 0 0 0 0 0999 V2000
0.7677 -3.2531 0.8393 Si 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 1.9479 2.3320 Si 0 0 0 0 0 0 0 0 0 0 0 0
4.0138 0.6493 -0.7327 Si 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 0.1694 -0.6346 Si 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 -2.1745 -0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 0.9841 1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 0.1235 -2.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5361 -0.0747 -0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -0.5109 -0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 1.8158 -2.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 -1.0734 -0.2041 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3313 0.0320 0.5408 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9316 -0.6084 -1.5584 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3617 0.7256 -0.3367 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1896 0.2498 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 0.9624 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 -4.8927 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 -2.5585 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 -3.5923 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 0.9236 3.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 2.6445 3.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 3.3813 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4424 -0.4402 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 1.0022 -2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 2.2871 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8768 -1.0778 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5109 0.6679 -2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6352 1.6902 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 -1.4022 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 -0.4059 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1631 -1.5013 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 1.7084 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4857 0.5291 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 1.1876 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 -4.7454 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 -5.5946 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 -5.3416 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 -2.0244 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5309 -1.8900 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 -3.3768 2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1781 -2.7055 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 -4.3980 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -3.8961 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7289 0.6487 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8723 1.4991 4.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 0.0121 3.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 3.2680 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3885 1.8345 3.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 3.2562 4.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 3.7538 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 4.2070 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 3.0902 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4231 -1.3972 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4012 0.0465 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 -0.6399 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6497 0.2827 -3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 2.0170 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2664 0.9165 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9680 2.1343 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 2.7105 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 3.0182 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9834 -1.9716 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8692 -0.6453 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4729 -1.3788 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5185 1.0640 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 -0.1945 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9126 1.4394 -2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 1.4296 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 2.1089 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 2.4631 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 8 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one
4.2 InChl
InChI=1S/C18H42O6Si4/c1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12/h14-17H,13H2,1-12H3/t14-,15-,16+,17-/m1/s1
4.3 InChlKey
VNGTZLYNGGLPIZ-WCXIOVBPSA-N
4.4 Canonical SMILES
C[Si](C)(C)OCC1C(C(C(C(=O)O1)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
4.5 lsomeric SMILES
C[Si](C)(C)OC[C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)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
