3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
5.6047 -0.6382 1.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8475 -0.7088 -0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2809 -3.0002 -1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9068 -2.9148 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 -3.2068 2.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7694 -1.9718 0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0720 -0.1569 -0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9167 -2.2259 -2.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6665 -2.3326 0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 -4.5827 0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3545 1.4594 0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 1.7519 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6252 1.7055 0.8116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3334 5.1521 -0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5589 -3.2483 -0.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8585 -2.5358 0.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3974 -2.7384 0.8120 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6718 -1.0153 0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3369 -1.2055 0.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4292 -2.8332 -1.2529 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8781 -1.7461 -0.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9262 -0.2860 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3339 -3.7209 -0.6583 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6922 -1.0322 0.3901 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2336 -2.8891 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1274 0.4550 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 1.6890 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7438 0.3982 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 0.9823 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 1.5786 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6432 2.8100 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 2.8713 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 1.2100 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 2.3732 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 2.6155 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2919 1.9175 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 4.0387 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6178 3.8569 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 3.3083 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 3.0807 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 1.7353 -1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6929 -4.3302 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1436 -2.8479 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4468 -3.1260 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4562 -0.6759 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 -0.9160 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2949 -3.4476 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5011 -1.0149 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1832 -0.5730 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7543 0.7959 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7828 -0.4926 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8935 -4.3545 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0694 -0.4925 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 -3.5368 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6552 -2.3366 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4587 -3.4696 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9898 -3.8827 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5684 -4.1787 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6902 -2.9382 -3.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0071 -1.6117 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1700 -5.1564 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 -0.5639 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 3.8264 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5602 0.4716 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 4.7586 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9208 4.2152 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 3.8148 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7018 1.7541 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2609 2.6186 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 0.8252 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0006 2.4553 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 56 1 0 0 0 0
4 16 1 0 0 0 0
4 57 1 0 0 0 0
5 17 1 0 0 0 0
5 58 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 24 1 0 0 0 0
7 29 1 0 0 0 0
8 20 1 0 0 0 0
8 59 1 0 0 0 0
9 21 1 0 0 0 0
9 60 1 0 0 0 0
10 23 1 0 0 0 0
10 61 1 0 0 0 0
11 30 1 0 0 0 0
11 35 1 0 0 0 0
12 27 1 0 0 0 0
12 41 1 0 0 0 0
13 36 1 0 0 0 0
13 71 1 0 0 0 0
14 37 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 62 1 0 0 0 0
29 33 1 0 0 0 0
29 36 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 37 1 0 0 0 0
32 63 1 0 0 0 0
33 34 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 38 2 0 0 0 0
36 40 1 0 0 0 0
37 38 1 0 0 0 0
38 65 1 0 0 0 0
39 40 2 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-6-methoxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O14/c1-10-21(31)23(33)25(35)27(38-10)41-20-8-17-12(6-19(20)36-2)14(29)7-16(39-17)11-3-4-13(28)18(5-11)40-26-24(34)22(32)15(30)9-37-26/h3-8,10,15,21-28,30-35H,9H2,1-2H3/t10?,15-,21+,22+,23+,24?,25?,26+,27+/m1/s1
4.3 InChlKey
PLNUUODLQOOCGG-BHHPSGTPSA-N
4.4 Canonical SMILES
CC1[C@@H]([C@@H](C([C@@H](O1)OC2=C(C=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O[C@H]5C([C@H]([C@@H](CO5)O)O)O)OC)O)O)O
4.5 lsomeric SMILES
-
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
