3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 81 0 1 0 0 0 0 0999 V2000
-0.1247 -2.5883 1.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 -1.1664 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4691 1.1911 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 -3.5427 0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2744 -1.7330 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 0.0575 -1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 2.0805 2.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7990 -3.0779 -1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4127 0.7854 0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -0.0432 0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7875 -1.1928 0.8623 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5034 -0.1759 1.0525 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0891 -2.5257 0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0648 -1.6018 0.9103 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0207 -3.6581 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 -2.2593 0.5245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7661 0.7940 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 1.7970 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5123 1.5922 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6828 1.9224 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 2.5289 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -2.1943 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3964 -2.0672 0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 3.0636 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 2.3853 -2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6513 3.6302 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 -1.7157 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3323 -2.6134 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 3.5008 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 4.1173 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 -3.2636 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4974 -1.2106 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0526 3.9792 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 3.5160 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 -1.6561 -2.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4971 -2.5537 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4477 -2.0751 -1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 -3.6034 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 -1.5504 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6835 -2.7469 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 5.3472 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 4.8840 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 5.7995 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8878 -2.1565 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 -0.0551 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 -1.0623 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4196 0.0578 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 -2.6413 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2563 -1.8107 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5721 -4.6282 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 -3.6562 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1148 -2.1414 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 1.0725 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2782 1.3854 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2093 1.9112 -3.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7740 4.1038 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -1.3957 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3832 -2.9902 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6892 3.9002 -2.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 4.9832 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 -3.9444 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 -0.2782 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 3.6387 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 2.8133 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1950 -1.2863 -3.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4423 -2.8806 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3545 -2.0295 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6107 -4.5375 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4591 -0.8394 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 6.0601 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 5.2365 1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3746 6.8646 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6894 -2.5789 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6156 -1.1942 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2872 -2.0454 -0.1513 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 11 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 40 1 0 0 0 0
8 44 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 22 1 0 0 0 0
16 52 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 26 2 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 31 2 0 0 0 0
23 32 1 0 0 0 0
24 33 2 0 0 0 0
24 34 1 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
26 30 1 0 0 0 0
26 56 1 0 0 0 0
27 35 1 0 0 0 0
27 57 1 0 0 0 0
28 36 2 0 0 0 0
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 38 1 0 0 0 0
31 61 1 0 0 0 0
32 39 2 0 0 0 0
32 62 1 0 0 0 0
33 41 1 0 0 0 0
33 63 1 0 0 0 0
34 42 2 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
41 43 2 0 0 0 0
41 70 1 0 0 0 0
42 43 1 0 0 0 0
42 71 1 0 0 0 0
43 72 1 0 0 0 0
44 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4aR,6S,7R,8R,8aS)-6-(4-methoxyphenoxy)-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C35H31NO8/c1-39-24-16-18-25(19-17-24)42-35-29(36-32(37)26-14-8-9-15-27(26)33(36)38)31(40-20-22-10-4-2-5-11-22)30-28(43-35)21-41-34(44-30)23-12-6-3-7-13-23/h2-19,28-31,34-35H,20-21H2,1H3/t28-,29-,30-,31-,34?,35-/m1/s1
4.3 InChlKey
WCCGRDKROUUDBC-VVYZZCQXSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)OC2C(C(C3C(O2)COC(O3)C4=CC=CC=C4)OCC5=CC=CC=C5)N6C(=O)C7=CC=CC=C7C6=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)N6C(=O)C7=CC=CC=C7C6=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
