3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
0.8441 -0.9886 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5894 -1.3811 0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 0.5162 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -3.8947 2.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 -5.0695 0.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9682 -0.5988 -1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3310 -3.0112 -1.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1366 -0.8708 0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3192 -0.4341 -2.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 1.9303 -2.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.7600 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4311 1.7783 -0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5455 4.3126 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5382 6.3603 1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0307 -3.3348 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3207 -3.8299 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3470 -1.7017 1.4972 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3974 -3.2101 1.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0291 -3.7135 0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5055 -2.8530 -0.3944 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7880 -1.1550 -0.2648 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8996 -0.8794 0.9471 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3813 -0.2787 -1.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3180 1.1947 -1.0464 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4854 -1.3797 0.0118 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7309 -1.1437 1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 1.3611 0.2048 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4690 2.7929 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5923 0.5505 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 0.6135 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7704 1.7751 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 2.9851 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 -0.5516 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 2.9135 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 4.1893 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 4.0478 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 -1.4052 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4477 -0.8013 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 5.3223 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 5.2521 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 -2.5077 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2928 -1.9040 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4917 -2.7572 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -1.4942 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 -3.4556 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 -3.6994 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5070 -3.1769 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7474 -2.2099 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3196 -1.3987 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4079 -0.5987 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3320 1.5757 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 -1.2509 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6384 -0.0665 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1409 -1.6161 2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 1.1191 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 3.5012 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 3.1003 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8851 2.8661 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -3.6971 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -5.5763 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1740 -2.5579 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1625 0.0123 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1980 -0.1979 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8755 2.8761 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6132 3.9885 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5056 -1.2161 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3030 -0.1450 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 6.2678 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7936 -2.0927 -2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 5.2268 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4762 6.1321 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8665 -3.8179 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0999 -4.4994 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 59 1 0 0 0 0
5 19 1 0 0 0 0
5 60 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 61 1 0 0 0 0
8 21 1 0 0 0 0
8 62 1 0 0 0 0
9 23 1 0 0 0 0
9 63 1 0 0 0 0
10 24 1 0 0 0 0
10 64 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 70 1 0 0 0 0
14 40 1 0 0 0 0
14 71 1 0 0 0 0
15 41 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 65 1 0 0 0 0
37 41 1 0 0 0 0
37 66 1 0 0 0 0
38 42 2 0 0 0 0
38 67 1 0 0 0 0
39 40 2 0 0 0 0
39 68 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23-,26+,27-/m0/s1
4.3 InChlKey
IKGXIBQEEMLURG-YESKBGCNSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)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
