3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-0.8455 0.7634 -1.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 0.1560 -0.1052 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 -2.5305 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3681 2.4753 -0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2823 -2.5507 0.4996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 -0.5478 -0.9094 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -3.3059 -1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0447 2.3600 1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 -0.1607 -0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7602 -1.3666 0.0717 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4359 1.0451 -0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6898 -1.5852 -0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5048 -0.2874 -0.3177 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0634 2.2459 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 1.3076 -0.7594 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5248 1.6117 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7085 -2.5876 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -3.3475 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8352 0.1731 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7228 1.3524 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5587 2.1520 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 -3.9947 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 -4.3057 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 1.5655 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9231 -0.4843 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 1.6332 1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7905 2.4329 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9884 2.1735 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9046 2.3004 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0016 0.2505 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 -4.3666 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9924 1.6428 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9696 3.7801 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 -0.4172 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 -1.2068 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 1.2935 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 -1.9705 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 0.0112 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 2.1019 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 3.1432 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 1.0681 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 -1.9441 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -2.2832 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9302 0.9443 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4160 2.3603 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 -4.7541 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9548 -4.9378 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 -4.9455 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 -3.7517 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 2.0976 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9362 -1.5686 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 1.4342 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5952 2.8542 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9472 2.3929 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8342 3.3782 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8460 -0.2673 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 -5.4069 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1113 -3.6492 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8885 4.1888 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9415 4.0972 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1344 4.1876 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 18 2 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 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 42 1 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
20 44 1 0 0 0 0
21 27 2 0 0 0 0
21 45 1 0 0 0 0
22 31 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
25 30 2 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 32 2 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
4.2 InChl
InChI=1S/C25H28O8/c1-4-14-28-22-21-20(15-29-24(33-21)17-8-6-5-7-9-17)32-25(23(22)30-16(2)26)31-19-12-10-18(27-3)11-13-19/h4-13,20-25H,1,14-15H2,2-3H3/t20-,21-,22+,23-,24?,25-/m1/s1
4.3 InChlKey
AYSHRBCEMWANHR-HGGAONJVSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C2C(COC(O2)C3=CC=CC=C3)OC1OC4=CC=C(C=C4)OC)OCC=C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H]([C@H]2[C@@H](COC(O2)C3=CC=CC=C3)O[C@H]1OC4=CC=C(C=C4)OC)OCC=C
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
