3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-0.1014 -1.5754 -0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6528 -3.2540 1.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 0.6185 0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 0.9046 0.0591 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1117 -3.6239 -0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -3.4566 -2.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 -1.0956 0.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2171 0.3989 0.6707 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8944 -1.8466 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 -2.9751 -0.7492 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7772 -3.7391 0.1652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6912 1.1407 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 1.8970 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 1.5903 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 2.0738 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 -4.6511 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3520 1.3051 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 2.6290 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 1.6827 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9789 2.1324 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0355 0.2125 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 2.7934 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8179 1.8469 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0967 2.4022 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2893 1.8673 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3458 -0.0527 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9727 0.7749 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 -1.2918 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0514 0.7656 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9451 -1.6652 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -1.5416 2.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 -3.1414 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -4.7965 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 0.8192 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 2.2192 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 1.9839 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 2.7052 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 -3.2727 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 1.2625 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 2.6699 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -4.4937 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9704 -4.6159 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -5.6331 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9251 2.9352 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2904 1.2464 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4561 2.9853 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 -0.4408 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2701 3.2250 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6309 1.5416 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1268 2.5297 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7772 2.5113 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8779 -0.9038 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9928 0.5682 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
21 26 2 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-methoxy-1,4-dioxan-2-ol
4.2 InChl
InChI=1S/C21H26O6/c1-23-21-20(22)27-19(15-26-21)18(25-13-17-10-6-3-7-11-17)14-24-12-16-8-4-2-5-9-16/h2-11,18-22H,12-15H2,1H3/t18-,19-,20?,21-/m1/s1
4.3 InChlKey
OOIQYRXYAWVYED-WLSJHPEUSA-N
4.4 Canonical SMILES
COC1C(OC(CO1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)O
4.5 lsomeric SMILES
CO[C@H]1C(O[C@H](CO1)[C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3)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
