3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.2353 -0.8337 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2865 0.7830 2.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 2.1471 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6653 -2.3898 -0.7283 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 0.7689 -1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0016 -1.4239 0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2504 1.3568 0.9010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6400 0.3053 -0.1462 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1621 1.8612 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 0.7248 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 -0.5343 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 -0.1546 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 0.9290 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 -1.5820 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1066 0.5233 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3657 -1.2556 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 -0.1145 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 -1.3703 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4267 0.1000 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 -1.6787 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 -1.0011 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 3.0594 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0631 -2.1036 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0426 1.8834 -1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 2.1977 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5518 0.7401 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5522 2.3905 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 2.5582 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0456 -2.5625 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 1.3733 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 1.4830 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5813 -1.7941 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3927 0.1125 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8978 -2.5367 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 4.0138 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2559 3.2261 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9583 2.6842 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5854 -3.0265 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4040 -1.8287 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3305 -1.3518 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0104 -2.1968 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5919 2.6802 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 1.5786 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 2.2949 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 41 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 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxy-3-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
4.2 InChl
InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3
4.3 InChlKey
IJCWCJRLHJAVFD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(CC(C(O2)C3=CC(=C(C=C3)O)OC)O)C(=C1)OC
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
