3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
0.7904 1.8209 -1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5687 -0.3419 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 1.9367 -0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5471 -2.2409 -1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 1.4725 -1.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0012 -0.7795 1.6775 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 -2.2285 -2.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6053 3.4522 1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1773 -1.2721 -0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 0.0132 -0.9395 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0910 -0.4740 -1.1477 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2467 -0.9576 -0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9710 1.4331 -0.5454 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3334 1.0181 -0.8594 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1176 2.3776 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 0.5810 -0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5026 -1.3356 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 -2.0543 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6383 -2.2529 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 -2.6875 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8474 0.1726 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5144 1.9637 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 -2.6757 1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9739 -3.5678 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 0.3759 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7124 -0.4083 1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4045 -3.5684 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 -4.0105 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 3.0667 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 1.3614 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2507 -0.0019 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8464 -0.7861 2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1156 -0.5829 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3344 3.5670 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8105 1.8616 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5918 2.9644 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8650 2.7880 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -0.0555 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -0.6141 -2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 -1.0851 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 1.4855 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4642 1.1608 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 2.4401 -1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8890 3.3930 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8337 0.5147 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -2.1510 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 -2.3358 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 -3.9070 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2347 0.8295 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7364 -0.5648 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 -3.9283 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5348 -4.7048 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 3.5514 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9480 0.5033 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2390 0.1570 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -1.2355 3.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9986 -0.8763 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1586 4.4274 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7611 1.3455 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5533 3.3074 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7989 1.7511 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2879 2.8627 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 46 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 31 1 0 0 0 0
25 49 1 0 0 0 0
26 32 2 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 34 1 0 0 0 0
29 53 1 0 0 0 0
30 35 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
34 36 2 0 0 0 0
34 58 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C28H25NO8/c1-33-17-11-13-18(14-12-17)35-28-22(29-25(31)19-9-5-6-10-20(19)26(29)32)23(30)24-21(36-28)15-34-27(37-24)16-7-3-2-4-8-16/h2-14,21-24,27-28,30H,15H2,1H3/t21-,22-,23-,24-,27?,28-/m1/s1
4.3 InChlKey
SHSWKRFHEJOKLK-XSVWMRDFSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C3C(O2)COC(O3)C4=CC=CC=C4)O)N5C(=O)C6=CC=CC=C6C5=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)O)N5C(=O)C6=CC=CC=C6C5=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
