3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
0.3410 2.2340 1.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3407 -2.2346 1.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0535 1.3993 -0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0537 -1.3991 -0.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1002 -0.9406 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1002 0.9410 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7622 0.1756 0.6858 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7619 -0.1758 0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5154 -0.4189 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 0.4188 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 1.6904 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 -1.6906 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 -0.5563 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0061 0.5563 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 0.4931 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8570 -0.4931 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 -1.7313 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5313 1.7314 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2330 0.3675 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 -0.3674 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 -1.8570 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 1.8571 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7583 -0.8075 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 0.8077 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4363 2.5650 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 -2.5648 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 -0.2621 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 0.2617 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1348 -1.4144 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3221 0.1877 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 1.4142 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -0.1877 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 2.2253 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 1.8912 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 -2.2254 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 -1.8913 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3942 1.3785 -1.1021 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -1.3784 -1.1018 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8781 -2.5544 0.4827 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8780 2.5544 0.4831 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5363 3.1864 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -3.1870 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3032 -2.7775 0.8164 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3031 2.7776 0.8165 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2799 -1.8177 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2798 1.8181 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2354 3.2830 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7658 3.0415 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 2.3524 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2357 -3.2827 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7662 -3.0415 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9400 -2.3522 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 41 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 45 1 0 0 0 0
6 24 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
M ISO 6 37 2 38 2 39 2 40 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2,3-bis[(2,3,6-trideuterio-4-hydroxy-5-methoxyphenyl)methyl]butane-1,4-diol
4.2 InChl
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1/i3D,4D,5D,6D,9D,10D
4.3 InChlKey
PUETUDUXMCLALY-CDXZYTGGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C[C@@H](CO)[C@@H](CC2=C(C(=C(C(=C2[2H])[2H])O)OC)[2H])CO)[2H])OC)O)[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
