3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.2207 -0.6559 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 3.1365 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7141 -0.0735 -0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5433 -2.5917 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 -0.4859 -2.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0459 -0.7104 0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5099 0.4562 0.5173 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1743 1.7465 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9893 0.1452 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 0.8108 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 2.0072 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 -0.4555 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 -0.0285 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7476 0.0316 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 0.9400 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 -1.5967 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3577 -0.2047 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7695 -1.4700 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 -0.3160 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1103 -0.2556 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 -0.4295 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 0.5570 1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 2.5919 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4073 1.6910 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 0.0465 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 0.1640 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0245 1.9225 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 -2.5812 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6893 -0.3414 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9418 0.8721 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 -3.3749 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8585 -0.3704 -2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4057 -0.7510 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 17 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 33 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 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 20 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-4,6,14,16,18-20H,5H2/t14-/m0/s1
4.3 InChlKey
ZIKILYZOICUSQT-AWEZNQCLSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
4.5 lsomeric SMILES
C1[C@H](OC2=CC(=C(C=C2C1=O)O)O)C3=CC(=C(C=C3)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
