3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
-2.9340 -0.1644 1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 -0.1643 -1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 1.6004 -1.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 1.6002 1.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 3.1938 -2.4115 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3747 3.1937 2.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5494 2.6171 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5494 2.6171 0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 -4.5999 4.5612 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3432 -4.5997 -4.5615 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 -0.1755 -0.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7596 -0.1755 0.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5104 -0.1506 1.2563 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5104 -0.1505 -1.2563 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1899 1.0410 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 1.0409 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -1.3414 2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 -1.3413 -2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5826 1.4930 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5825 1.4930 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3806 0.8516 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 0.8517 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 2.5275 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 2.5275 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 -1.1408 3.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6838 -1.1407 -3.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 -2.6337 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -2.6336 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 1.2212 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7187 1.2213 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4416 2.9064 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 2.9064 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 2.2512 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2469 2.2512 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 -2.2368 4.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 -2.2366 -4.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 -3.7296 2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -3.7295 -2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6234 -3.5312 3.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 -3.5311 -3.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 -1.0455 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 -1.0455 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3781 0.7577 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 0.7579 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 -0.1392 3.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5021 -0.1391 -3.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 -2.8084 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 -2.8084 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3432 0.7099 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3486 0.7142 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8573 3.7093 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8509 3.7102 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 -2.0687 5.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 -2.0684 -5.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 -4.7354 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 -4.7354 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 2.8924 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 2.8922 2.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9568 2.0603 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7458 3.3435 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 -4.2784 5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0047 -4.2780 -5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 57 1 0 0 0 0
6 24 1 0 0 0 0
6 58 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 34 1 0 0 0 0
8 60 1 0 0 0 0
9 39 1 0 0 0 0
9 61 1 0 0 0 0
10 40 1 0 0 0 0
10 62 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 25 2 0 0 0 0
17 27 1 0 0 0 0
18 26 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 29 2 0 0 0 0
22 30 2 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 35 1 0 0 0 0
25 45 1 0 0 0 0
26 36 1 0 0 0 0
26 46 1 0 0 0 0
27 37 2 0 0 0 0
27 47 1 0 0 0 0
28 38 2 0 0 0 0
28 48 1 0 0 0 0
29 33 1 0 0 0 0
29 49 1 0 0 0 0
30 34 1 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 34 2 0 0 0 0
32 52 1 0 0 0 0
35 39 2 0 0 0 0
35 53 1 0 0 0 0
36 40 2 0 0 0 0
36 54 1 0 0 0 0
37 39 1 0 0 0 0
37 55 1 0 0 0 0
38 40 1 0 0 0 0
38 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29+,30+/m1/s1
4.3 InChlKey
RNQBLQALVMHBKH-HHGOQMMWSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)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
