3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-3.6580 -2.7444 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 2.4866 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 -1.8068 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 -2.5285 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0858 0.8610 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 0.5791 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -0.1736 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -0.7451 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3970 0.0631 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4901 -1.5888 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 2.3116 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 1.5738 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 -1.0962 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7155 1.2401 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 0.1747 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 0.1748 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1113 -0.0946 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4556 0.4002 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 0.4001 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1438 0.5128 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5907 2.4642 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1252 2.8210 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 2.8216 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0834 2.6268 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 0.0887 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 0.0888 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1685 -0.3499 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 0.4879 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 0.4877 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2156 0.6883 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 19 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,8-dichloro-4-methyl-3-phenylchromen-2-one
4.2 InChl
InChI=1S/C16H10Cl2O2/c1-9-12-7-11(17)8-13(18)15(12)20-16(19)14(9)10-5-3-2-4-6-10/h2-8H,1H3
4.3 InChlKey
HUDLYTJSLKPANB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=C(C=C2Cl)Cl)C3=CC=CC=C3
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
