3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-1.4519 0.1632 -0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 -0.7793 -0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 1.6089 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 -3.3419 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 -3.3321 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 -1.0421 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 -0.9298 -0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0942 0.2785 -0.0556 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1126 -2.2058 0.0526 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3940 -2.2678 -0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0947 -0.9547 0.1547 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5302 1.5438 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 0.4347 -0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0388 0.5536 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2469 0.0383 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 1.1594 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3870 0.0585 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3197 1.2697 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 0.1689 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4668 0.4500 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8427 0.7285 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6678 0.7746 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 1.5514 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 1.8300 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8783 2.2414 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6747 -1.0059 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 0.3475 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3240 -2.2646 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 -2.5159 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 -0.8320 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4409 1.5827 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 2.4316 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 0.3705 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 -3.3156 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 -3.1229 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7459 1.5510 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 -0.4048 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 1.7419 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9722 -0.2135 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0268 -0.0849 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6745 0.4128 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6911 0.8615 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 1.8693 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1224 2.3674 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5142 3.0984 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 34 1 0 0 0 0
5 10 1 0 0 0 0
5 35 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 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 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6S,7R,8R,8aS)-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
4.2 InChl
InChI=1S/C19H20O6/c20-15-16(21)19(23-13-9-5-2-6-10-13)24-14-11-22-18(25-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14-,15-,16-,17-,18?,19-/m1/s1
4.3 InChlKey
VEVONSHXUHYXKX-HIQCEYAYSA-N
4.4 Canonical SMILES
C1C2C(C(C(C(O2)OC3=CC=CC=C3)O)O)OC(O1)C4=CC=CC=C4
4.5 lsomeric SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3)O)O)OC(O1)C4=CC=CC=C4
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
