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
-1.3319 2.4570 1.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0027 0.7638 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7061 4.7115 -1.6191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 4.1663 1.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 4.2628 -1.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0648 -2.0314 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 0.0267 2.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 -1.2647 1.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9785 -4.2844 -2.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 -0.3038 -2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2678 -1.7220 2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 -0.8217 -0.4609 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 3.5935 -1.0719 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7792 3.0863 0.1506 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4183 3.9872 -0.6939 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0076 2.0093 0.8994 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0983 2.8415 0.0665 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0638 -0.3286 1.1116 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5917 -1.5926 0.5478 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4840 3.2443 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5280 -0.5914 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 -1.3874 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 -1.5971 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 -2.2457 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5386 -1.8637 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 -1.6506 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4944 -0.9345 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 -3.1385 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1406 -2.7729 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 -3.4052 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 -0.7449 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3647 -1.4611 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 -1.0081 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 2.8191 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7623 2.7153 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 4.9044 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 1.8934 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 1.9692 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 -0.1088 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5010 -2.4145 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4208 4.0953 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1501 3.5081 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9394 2.4212 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 4.4152 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5633 3.8361 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 3.4550 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 -2.0012 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 -0.7164 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4333 -3.6339 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2043 -2.9804 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -0.7089 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 -4.3490 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 -0.1752 -3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7931 -2.0253 2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6121 -1.0534 0.3444 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 44 1 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 15 1 0 0 0 0
5 46 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 2 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 31 1 0 0 0 0
10 53 1 0 0 0 0
11 32 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
20 43 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 32 1 0 0 0 0
26 47 1 0 0 0 0
27 31 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 1 0 0 0 0
32 33 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3/t6-,14-,17+,18+,19-,20-,21-/m0/s1
4.3 InChlKey
QMGYCEQXKDMHDB-UMZMIFKBSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)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
