3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.4925 -0.0230 0.9260 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 0.2197 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1405 2.2209 -1.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 1.0625 1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6891 0.9423 0.4158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 0.2005 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 -0.5666 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9639 -0.4785 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7877 1.6682 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9480 -2.6145 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 -1.9634 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0558 -1.8711 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9006 2.3058 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 2.4795 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 -0.3964 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0231 -4.1028 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1416 1.6038 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 0.2846 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 -0.0023 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3285 0.6160 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2404 -0.8755 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5582 0.3468 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4701 -1.1445 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6289 -0.5333 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9126 0.6216 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 -2.5582 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 -2.3621 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 3.3895 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 2.2544 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 2.3021 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7609 3.5563 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8070 -1.4767 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -0.0787 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 -4.4969 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 -4.4482 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 -4.5277 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2890 1.3032 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3661 -1.3701 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 -1.8296 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5502 -0.7870 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9028 0.9470 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1584 -0.4409 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7075 1.1829 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 11 2 0 0 0 0
8 12 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 2 0 0 0 0
10 16 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,7-dimethylchromen-2-one
4.2 InChl
InChI=1S/C20H18O5/c1-12-7-17(20-13(2)9-19(22)25-18(20)8-12)24-11-16(21)14-5-4-6-15(10-14)23-3/h4-10H,11H2,1-3H3
4.3 InChlKey
XBCVSSBTOPVFME-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=CC(=O)O2)C)C(=C1)OCC(=O)C3=CC(=CC=C3)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
