3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.0742 -0.0268 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5378 -1.8999 -0.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1899 -0.2139 0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3808 -1.5988 1.7329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 1.0116 -0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6844 1.1670 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1470 1.5815 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 0.7351 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1603 0.6818 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -0.0011 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3838 0.6977 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -0.4681 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 1.5275 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2214 -0.7930 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 -0.7726 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 -0.0841 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6014 -0.8321 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 1.2231 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 0.0731 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 -2.7098 -1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9680 0.7019 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5232 1.9489 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0507 1.9091 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 0.2168 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 2.6316 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4809 1.4859 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 1.2742 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 -1.1001 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5943 2.4267 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7639 -1.3731 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 -0.1070 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9257 1.9251 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8139 -2.0472 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 -3.5589 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 -3.1243 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 -2.1746 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9936 0.3186 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0059 1.6913 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 0.7455 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 18 2 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
4.2 InChl
InChI=1S/C17H18O4/c1-19-15-8-5-12(9-17(15)20-2)14-7-4-11-3-6-13(18)10-16(11)21-14/h3,5-6,8-10,14,18H,4,7H2,1-2H3/t14-/m0/s1
4.3 InChlKey
AMCXSJQLANFRSQ-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2CCC3=C(O2)C=C(C=C3)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)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
