3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-1.9342 0.2592 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5836 1.1082 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 -1.7897 -0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3305 3.1279 -0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 -2.9973 0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 -1.7357 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0920 0.6263 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 0.3122 -0.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5202 -1.0601 0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8195 1.0227 -0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7594 -1.8399 -0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0170 -0.9971 0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8244 2.4018 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 2.4099 -0.6902 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6990 3.2112 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 -1.3865 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3654 -1.1494 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 -2.4638 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 4.1596 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 3.0034 1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8396 -0.8245 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 -0.8775 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3966 4.9002 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2277 3.7438 1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 -3.4822 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7456 -2.4463 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8499 4.6923 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0919 -0.2275 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3955 -0.2806 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 -4.4834 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7068 -3.4473 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8698 0.0444 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7964 -4.4659 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5153 0.9316 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5675 0.1718 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 -0.9517 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 1.1668 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 -2.1996 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 -0.8272 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 2.3380 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7160 2.9620 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6391 2.2969 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8396 -2.7008 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 -1.1920 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2390 -0.4740 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 4.3320 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 2.2805 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 -1.0453 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7786 -1.1281 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 5.6391 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5789 3.5843 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 -3.5077 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 -1.6597 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6867 5.2694 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4007 -0.0052 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9970 -0.0711 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9938 -5.2768 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 -3.4342 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5446 -5.2454 -0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5071 1.3895 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8574 1.6688 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6261 0.0254 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 43 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 32 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 28 1 0 0 0 0
21 48 1 0 0 0 0
22 29 2 0 0 0 0
22 49 1 0 0 0 0
23 27 2 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 30 1 0 0 0 0
25 52 1 0 0 0 0
26 31 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 32 2 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
30 33 2 0 0 0 0
30 57 1 0 0 0 0
31 33 1 0 0 0 0
31 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6S,7R,8R,8aR)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
4.2 InChl
InChI=1S/C27H28O7/c1-29-20-12-14-21(15-13-20)32-27-23(28)25(30-16-18-8-4-2-5-9-18)24-22(33-27)17-31-26(34-24)19-10-6-3-7-11-19/h2-15,22-28H,16-17H2,1H3/t22-,23-,24-,25-,26?,27-/m1/s1
4.3 InChlKey
JQCLKKJUWALUTI-UCOBTGRVSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C3C(O2)COC(O3)C4=CC=CC=C4)OCC5=CC=CC=C5)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)COC(O3)C4=CC=CC=C4)OCC5=CC=CC=C5)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
