3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
0.4554 0.7571 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -1.3181 1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 -2.1453 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8215 2.5776 -0.3171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 -0.8225 -1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8048 0.9634 0.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 -1.6121 0.4327 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3707 -0.3857 -0.3865 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4880 -1.9916 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3596 -0.7696 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 0.5129 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8267 -0.0272 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7534 -0.9121 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 1.6361 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8188 -0.5931 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1694 0.8683 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5779 0.2096 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 1.4831 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 -0.2628 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5076 1.1987 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5014 0.6331 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6030 -2.4707 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 -0.6034 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 -2.5079 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8879 -2.6664 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 2.6282 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 -1.2932 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -1.2961 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 1.3149 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6594 0.0989 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 1.8965 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3002 -2.0460 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2661 3.3752 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 -1.4158 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8521 1.5945 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 19 1 0 0 0 0
5 34 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
4.2 InChl
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
4.3 InChlKey
PFTAWBLQPZVEMU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)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
