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
-0.4420 -1.0536 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 2.5141 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3416 2.6168 -0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 1.4962 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 -3.2138 0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1345 0.1566 0.3433 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6915 1.3206 -0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5877 0.2888 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 1.5197 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 -0.1211 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 -0.9283 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 0.3360 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 -2.1075 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 0.5253 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0729 -1.0214 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7136 -0.8441 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -2.0639 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8923 0.2702 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 -1.2764 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 -0.6305 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 2.2165 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9279 0.3706 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8982 1.1286 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -3.0572 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 1.2287 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 -1.5268 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 -0.8166 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 3.2081 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 0.7731 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 -1.9750 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4117 -0.8284 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 -3.9612 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1406 2.3043 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 1.7170 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3317 3.2202 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 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 9 2 0 0 0 0
4 12 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 10 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
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 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
(2R,3R)-3,7-dihydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O5/c1-20-11-7-10(17)8-12-13(11)14(18)15(19)16(21-12)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1
4.3 InChlKey
NIMIDMFTGGTHOH-JKSUJKDBSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C(C(O2)C3=CC=CC=C3)O)O
4.5 lsomeric SMILES
COC1=CC(=CC2=C1C(=O)[C@@H]([C@H](O2)C3=CC=CC=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
