3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-2.2196 -0.8080 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 0.8324 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1975 2.0192 -0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8117 -0.6938 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 2.7521 0.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6495 -3.4908 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 1.1415 0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5845 -0.2868 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8405 1.5364 -0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4721 -1.2506 0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8269 0.4609 0.1927 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7189 -2.6612 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 0.1730 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8247 0.6269 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0197 -0.0580 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 0.4361 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5730 -0.2359 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8893 0.2036 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0775 -0.5505 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3848 -0.1465 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 1.2618 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7262 -0.3169 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 1.7315 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 -1.3063 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 0.4068 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 -2.6711 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -3.0755 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 -0.9121 0.2076 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4901 0.4262 1.3826 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8168 0.4186 -1.3735 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9106 1.7167 -0.2021 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0099 0.1397 1.4441 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9409 -1.1439 0.2343 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4193 1.5216 -0.0905 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3362 0.2549 -1.3110 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6041 -0.0199 1.4582 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4694 -1.3235 0.2820 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0857 1.9480 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -0.6838 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 2.6001 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0244 1.2828 -0.1219 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8456 0.0200 -1.3420 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1408 -0.3506 1.4133 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9339 -1.6305 0.2156 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -4.3815 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5751 0.9238 -0.1966 H 1 0 0 0 0 0 0 0 0 0 0 0
10.2207 -0.6960 0.1191 H 1 0 0 0 0 0 0 0 0 0 0 0
9.3657 -0.3660 -1.3975 H 1 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 38 1 0 0 0 0
4 8 1 0 0 0 0
4 39 1 0 0 0 0
5 9 1 0 0 0 0
5 40 1 0 0 0 0
6 12 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
M ISO 8 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2
M ISO 8 36 2 37 2 41 2 42 2 43 2 44 2 46 2 47 2
M ISO 1 48 2
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecadeuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2
4.3 InChlKey
HEGSGKPQLMEBJL-LNYSLXKBSA-N
4.4 Canonical SMILES
CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)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
