3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.0965 1.4527 -0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7398 -0.5973 0.2633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4901 3.2161 1.3567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 -1.1114 0.0706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1279 4.9600 -0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 3.2095 -2.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 1.0257 0.6005 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3762 -0.4481 0.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9079 1.8624 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -1.2765 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6908 3.6680 0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1322 2.7800 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2756 -1.8306 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 -1.8792 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 -1.9345 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 -1.6661 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 -2.5135 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7255 -1.4516 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 5.9606 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -2.4979 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 -0.6358 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 -2.6100 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 -1.5480 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 -2.1272 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 -2.2999 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2035 -0.4377 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7771 -1.2698 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0390 1.1704 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 -0.7893 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 1.5726 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 1.7881 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3269 -0.9832 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 -2.3401 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7719 3.7206 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 -1.8840 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -2.6883 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 -1.5782 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 -2.9432 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 -2.8910 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4959 -0.9959 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 5.7783 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 6.0046 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 6.9267 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 -3.3025 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 0.0205 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5894 -3.0602 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8491 -1.1713 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4019 -2.2018 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -2.9472 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7871 0.3648 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8075 -1.1153 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 12 2 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 10 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 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 1 0 0 0 0
20 44 1 0 0 0 0
21 26 2 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-3-methoxy-1,4-dioxan-2-one
4.2 InChl
InChI=1S/C21H24O6/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/h2-11,18-19,21H,12-15H2,1H3/t18-,19-,21+/m1/s1
4.3 InChlKey
HIIVZELVAPPCJD-SBHAEUEKSA-N
4.4 Canonical SMILES
COC1C(=O)OC(CO1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3
4.5 lsomeric SMILES
CO[C@@H]1C(=O)O[C@H](CO1)[C@@H](COCC2=CC=CC=C2)OCC3=CC=CC=C3
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
