3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.9068 0.7436 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3791 -3.1143 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8326 -2.3397 0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -0.2373 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 2.3296 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 -0.3662 -0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4646 -1.5796 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 -0.8550 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 0.4412 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0132 -1.9640 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 0.0654 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 -1.0900 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 1.5102 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1832 -0.0196 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 1.2780 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1316 -0.4700 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5727 0.9977 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4657 -0.0727 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 1.3949 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8534 0.8596 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1060 -0.4943 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 2.9828 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 -0.5981 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0831 -2.4291 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6618 -1.3647 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 2.5220 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 -1.1988 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 1.4198 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2029 -0.4900 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2097 2.1185 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8924 1.1681 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8030 -2.2765 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1722 -0.6926 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 0.3776 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6458 -1.3711 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 2.2840 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1621 3.4127 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6747 3.7914 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 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
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-6,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O5/c1-20-14-9-13-15(16(19)17(14)21-2)11(18)8-12(22-13)10-6-4-3-5-7-10/h3-7,9,12,19H,8H2,1-2H3/t12-/m0/s1
4.3 InChlKey
FAUVORGACLCWKX-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O)OC
4.5 lsomeric SMILES
COC1=C(C(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=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
