3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.4965 -0.3973 0.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3089 3.2052 -0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 2.0883 -0.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0994 -1.3524 -1.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 -2.5843 0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7585 0.0196 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1546 0.8370 0.4471 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2651 1.9571 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 0.6163 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 0.9100 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 2.1320 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 -0.2916 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1978 -0.2754 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4840 1.3054 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9365 0.9441 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5868 -1.4690 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 -0.4783 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9816 -1.4375 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6546 -0.2329 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 1.1025 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4099 0.2106 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 -2.0159 -2.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9376 -3.7801 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2852 -1.0134 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 1.0813 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 2.9002 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 1.7260 -1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5145 -0.7744 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 2.0044 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 -2.3747 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -0.2242 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 1.6433 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5960 1.8929 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 -2.6565 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -1.3089 -2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 -2.6743 -2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 -4.0365 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 -3.7247 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 -4.5924 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 -1.9849 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 -1.0471 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0755 -0.8027 2.1757 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 15 1 0 0 0 0
3 33 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 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 17 1 0 0 0 0
13 28 1 0 0 0 0
14 20 2 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H18O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-8,15,19H,9H2,1-3H3/t15-/m0/s1
4.3 InChlKey
MRFOCZPULZWYTJ-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)OC
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
