3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.0016 0.8835 -0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8654 -2.2804 0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 1.9543 -0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 -3.1017 0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -0.9080 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 0.4398 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0180 -0.0519 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 -1.3792 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.9045 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 0.5569 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3023 1.4044 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 -1.3018 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 1.0152 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9776 -0.3352 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0209 0.7403 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 0.9511 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2908 1.3170 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 1.5280 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9001 1.7108 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 -2.7264 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9714 1.4878 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 2.4572 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 -2.3485 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9977 -0.7038 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5555 0.4495 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 0.8155 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 1.4617 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7144 1.8350 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 2.1605 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 -1.9185 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 -3.2408 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0927 -3.4487 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1876 0.8518 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6186 2.3674 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2165 0.9972 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 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
4. 国际命名与标识
4.1 IUPAC Name
3,7-dimethoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-19-12-8-9-13-14(10-12)21-16(17(20-2)15(13)18)11-6-4-3-5-7-11/h3-10H,1-2H3
4.3 InChlKey
CNDZOPXQZSXGSK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C(=O)C(=C(O2)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
