3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
2.2347 0.1834 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 -1.6262 -0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 2.5759 -2.6074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -0.3548 -2.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0438 3.2987 0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 -2.4919 1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 -0.8380 -0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3689 2.8760 2.5874 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 1.4540 2.7616 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 1.6368 -1.5813 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4937 0.3708 -1.7638 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0555 2.2982 -0.2308 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5882 -0.5369 -0.5372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6354 -3.6535 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1140 1.2729 0.8944 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7989 -3.0782 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6466 -2.5445 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -2.3314 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0499 -4.3708 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 -4.6798 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 1.8481 2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6862 -1.7381 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 0.2280 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 1.5362 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8580 -0.0069 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7487 1.0664 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 2.6094 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 1.8065 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2648 2.3745 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2184 0.8152 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3992 1.4171 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 0.6275 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 2.8032 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 -0.9477 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1266 0.8942 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4972 -3.8940 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8277 -2.4025 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -3.0013 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 -1.5182 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 -3.6995 -2.1934 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0836 -4.7305 -1.2697 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4013 -5.2304 -1.5314 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6497 -5.1778 1.1631 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5107 -4.2192 2.0953 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0861 -5.4574 0.9769 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0564 2.7751 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -0.5955 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9130 2.8635 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 -2.5313 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0099 -1.2239 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0400 3.2689 3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2384 -1.0254 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5294 3.6346 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 2.8794 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0867 1.3778 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 1.3719 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9484 3.2192 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6044 0.7099 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 -0.0973 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7503 1.6362 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 46 1 0 0 0 0
4 11 1 0 0 0 0
4 47 1 0 0 0 0
5 12 1 0 0 0 0
5 48 1 0 0 0 0
6 17 2 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 51 1 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
M ISO 6 40 2 41 2 42 2 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[5-(2,5-dimethylphenoxy)-2,2-bis(trideuteriomethyl)pentanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1/i3D3,4D3
4.3 InChlKey
CJMNXSKEVNPQOK-JAJJZQMZSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CCCOC1=C(C=CC(=C1)C)C)(C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C([2H])([2H])[2H]
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
