3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-1.6137 0.7003 -2.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 1.6763 0.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 -0.6436 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 3.4036 0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4198 1.4178 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7865 -0.9309 2.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3831 -1.1948 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 0.0626 2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8396 2.7259 0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 -3.0132 1.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -4.7303 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 0.4180 0.0409 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0762 -0.1718 -0.6758 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2235 1.2646 -1.0508 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1465 0.9157 -0.5114 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5697 -0.3440 -2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 1.2198 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2807 1.3056 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5424 0.3532 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8958 2.3455 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0591 0.3040 -1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0319 -0.0359 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3457 0.2201 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4486 0.3422 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 2.3836 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3209 -0.5562 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6349 -0.3003 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 1.3820 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1224 -0.6884 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 1.3824 0.7440 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8070 0.1098 0.9193 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4897 -1.6693 -2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 4.3865 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4632 0.0625 2.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 2.6699 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 -1.1875 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9363 -1.5025 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6043 -2.0299 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -2.6982 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9442 -3.2257 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7800 -3.5598 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 -2.5699 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2138 -0.3493 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3984 -1.1240 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 2.2926 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 1.6314 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3577 -0.2934 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 -1.2986 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 2.0758 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 0.5871 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 3.0943 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 -0.4916 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4168 0.0505 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9770 0.5174 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2541 -0.4011 -2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1560 1.3554 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5434 -1.4478 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6833 0.1783 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 -2.2446 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 -1.2680 -3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2361 -2.3636 -3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 5.1201 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4514 4.9285 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3488 3.9553 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1545 3.5765 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1265 2.7015 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8066 -0.3984 3.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7822 0.8832 3.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3331 0.4472 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5698 0.2352 2.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -0.8414 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5087 -1.7812 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4815 2.6953 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3409 -3.8919 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3797 -4.8196 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 -1.4768 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 -2.9697 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 -2.9330 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 24 1 0 0 0 0
3 32 1 0 0 0 0
4 25 1 0 0 0 0
4 33 1 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 26 1 0 0 0 0
6 34 1 0 0 0 0
7 29 1 0 0 0 0
7 57 1 0 0 0 0
8 31 1 0 0 0 0
8 70 1 0 0 0 0
9 35 1 0 0 0 0
9 73 1 0 0 0 0
10 39 1 0 0 0 0
10 42 1 0 0 0 0
11 41 1 0 0 0 0
11 75 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 51 1 0 0 0 0
21 24 2 0 0 0 0
21 52 1 0 0 0 0
22 26 1 0 0 0 0
22 53 1 0 0 0 0
23 27 2 0 0 0 0
23 54 1 0 0 0 0
24 28 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
30 56 1 0 0 0 0
31 36 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 71 1 0 0 0 0
38 40 2 0 0 0 0
38 72 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 74 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
4.2 InChl
InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3/t19-,20-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
DVTIDVKFFJRCAB-PEVOTWPUSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC
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
