3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
1.5473 1.8882 0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 0.4335 -1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1178 1.8955 -1.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 -0.2730 -2.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 2.8180 1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -1.3850 0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 3.0047 2.8286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 2.3827 -1.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7490 3.1514 -0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8388 -0.1149 0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -3.5703 2.4738 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5038 -5.3570 0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 1.4241 -0.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9064 0.9568 -1.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8713 2.5695 0.2429 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7620 0.7259 -0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6833 2.2216 1.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5276 0.2126 -0.3575 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1397 -1.1613 -0.6367 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2890 3.3940 2.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5639 1.2751 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 -2.2834 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9585 0.9110 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2458 -0.3935 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 1.8669 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3697 -2.4164 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1962 -3.1776 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 -0.7329 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2795 1.5163 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5658 0.2204 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 -3.4484 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 -4.2094 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 -4.3450 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 0.5883 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 1.6832 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 3.4788 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9859 -0.1324 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 1.3659 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 0.3218 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 -1.2306 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9872 4.2648 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 3.6872 2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 2.1985 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4206 -0.9353 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 3.6845 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 2.7394 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 -1.7310 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2117 -3.0845 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7712 -1.7446 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0750 2.2556 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 -4.9005 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 3.2820 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8563 -1.0485 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 -4.3355 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6358 -5.8752 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 46 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 52 1 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
11 31 1 0 0 0 0
11 54 1 0 0 0 0
12 33 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
26 47 1 0 0 0 0
27 32 2 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19-,20+,21+/m1/s1
4.3 InChlKey
FVQOMEDMFUMIMO-UTZHSPHRSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)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
