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
-0.7858 -0.8442 -0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8095 2.9247 -0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 1.9323 -0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7137 -0.3225 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5162 -2.8122 0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 0.2995 0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1543 1.5478 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1755 0.6044 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 1.8021 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -0.6546 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 -0.0042 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5671 0.7227 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 -1.8009 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 -0.4261 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8892 0.5410 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4690 -0.8294 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7544 -1.6852 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 0.2613 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -1.1093 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7241 -0.5638 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 0.4166 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 0.4353 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 1.4271 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 2.4201 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9008 -2.7835 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5343 1.1868 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 -1.2560 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9469 0.6864 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1999 -1.7491 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7855 -0.7809 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 1.8068 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4525 -2.5481 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6975 1.3565 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5630 0.6122 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1005 -0.1743 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3/t12-/m0/s1
4.3 InChlKey
QUAPPCXFYKSDSV-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O
4.5 lsomeric SMILES
COC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)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
