3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
4.2873 0.4565 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3850 -0.7942 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0040 2.6085 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 1.8809 0.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 -0.0556 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 1.3897 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 -0.4721 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -1.0535 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 2.2741 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -2.7897 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5889 -1.8183 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 -2.4074 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 1.8455 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0670 1.8201 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -1.2174 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 3.7748 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -4.2315 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 -0.8748 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 0.3581 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4367 -1.7939 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5164 0.6763 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7473 -1.4759 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2872 -0.2407 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3898 2.1405 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 -2.0961 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 -3.1779 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 2.9033 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4109 1.6937 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 1.3214 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9949 -0.7148 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 -2.2965 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 4.2722 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5277 4.1094 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6699 4.1400 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 -4.8528 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9902 -4.4181 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 -4.5528 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 1.0755 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 -2.7578 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3465 -2.1904 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3109 -0.0588 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0895 1.4423 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4927 2.1583 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6454 3.1420 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 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
5-[(3-methoxyphenyl)methoxy]-3,4,7-trimethylchromen-2-one
4.2 InChl
InChI=1S/C20H20O4/c1-12-8-17(23-11-15-6-5-7-16(10-15)22-4)19-13(2)14(3)20(21)24-18(19)9-12/h5-10H,11H2,1-4H3
4.3 InChlKey
GVYCERKDQQXOFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C(C(=O)O2)C)C)C(=C1)OCC3=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
