3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
4.5340 -0.6882 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6327 -1.9029 -1.8138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 2.0790 -1.9091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 -2.7786 -0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7997 3.7003 0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9601 -1.5609 1.4177 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 0.3034 0.7474 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1829 -0.8397 -0.1795 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0264 -0.0254 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4746 1.6561 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 -2.0393 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 -1.2120 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 2.2014 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 -1.9106 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 1.8890 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 3.0164 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 -2.4068 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -1.2981 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 2.3913 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 -2.2905 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 3.5189 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 -1.1814 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 3.2062 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6201 -1.6777 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5051 1.2403 -2.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4271 -3.3902 -2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 0.3425 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 -0.5241 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6394 0.8550 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 -0.7167 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 1.6010 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1319 2.3895 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 -2.1946 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8011 -2.9643 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 1.2740 -1.7556 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3569 3.2644 1.9375 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3317 -2.8692 -1.0425 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3292 -0.9163 2.6997 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9339 4.1515 2.0028 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0881 -0.7037 3.0591 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8981 4.2411 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 -1.1107 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 1.0891 -3.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2244 0.2500 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 1.7218 -3.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 -3.7213 -2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 -4.2843 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8441 -2.6736 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 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 41 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 21 2 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 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 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
M ISO 6 35 2 36 2 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-3,4-bis[(2,3,6-trideuterio-4-hydroxy-5-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1/i3D,4D,5D,6D,9D,10D
4.3 InChlKey
MATGKVZWFZHCLI-NIQITUMISA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C[C@@H]2COC(=O)[C@H]2CC3=C(C(=C(C(=C3[2H])[2H])O)OC)[2H])[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
