3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.6863 -0.8642 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 2.0135 -0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8023 2.9334 -0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -2.6860 0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4548 0.2769 0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1210 1.4995 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 0.6372 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 1.8018 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 -0.6344 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -0.0736 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 0.7972 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 -1.7533 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3645 -0.9549 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8371 0.4854 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 -1.5960 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 -0.3233 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7182 -1.2779 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1910 0.1626 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6315 -0.7191 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 2.7294 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 -2.4541 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2175 0.4659 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 1.3265 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 2.3714 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0550 -2.7465 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 -1.3935 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 1.1749 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5091 -0.1429 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0619 -1.9618 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9024 0.5982 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6857 -0.9696 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 3.7458 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5595 2.7836 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2685 2.2506 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 -1.8534 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5736 -3.4294 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4443 -2.0245 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 8 2 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 8 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 9 2 0 0 0 0
7 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3/t14-/m1/s1
4.3 InChlKey
IAFBOKYTDSDNHV-CQSZACIVSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)OC
4.5 lsomeric SMILES
COC1=CC2=C(C(=O)C[C@@H](O2)C3=CC=CC=C3)C(=C1)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
