3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
0.3204 -0.7757 0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1698 1.4853 -1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 3.0451 -0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 -2.6166 -0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9539 -0.9061 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 1.6370 -0.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4996 0.3275 0.5956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3497 1.9685 0.3174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2327 0.7521 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 -0.5323 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9601 -0.0027 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6297 0.8787 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -1.6597 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9360 0.4684 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -0.7768 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 -0.2496 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 -1.5174 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2787 0.1646 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6658 -1.0805 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 -0.6098 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7514 2.4678 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 0.4200 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 2.2922 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 1.8589 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0460 -2.6512 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 0.7098 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6646 1.0745 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 -1.1475 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 2.7364 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5244 -0.1242 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0360 0.5345 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 -1.6831 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6005 -2.3331 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0240 -1.4490 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 20 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7-triol
4.2 InChl
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H
4.3 InChlKey
NTLUSUFJOUMRLA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(C3=C(O2)C=C(C=C3)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
