3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-2.1291 0.0643 2.5924 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5990 -0.5297 -0.3344 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 1.5910 -0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7095 -0.3473 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 2.5303 -0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5751 -0.8245 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 0.1533 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 0.4411 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1259 -0.9384 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 -0.0137 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 -1.9437 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 1.5150 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 0.6211 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 -0.4996 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7988 -1.7797 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8690 -0.0650 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7594 -0.1226 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 -0.2245 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1438 -0.2821 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 -0.3330 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2126 0.9876 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 -1.9379 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 -2.9487 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 1.6419 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4410 -2.6561 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1940 -0.0839 -2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 -0.2645 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 -0.3651 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3054 0.9214 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9082 1.5375 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9424 1.5144 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 12 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 22 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dichlorophenyl)-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C16H10Cl2O3/c1-20-11-4-2-9-6-13(16(19)21-15(9)8-11)12-5-3-10(17)7-14(12)18/h2-8H,1H3
4.3 InChlKey
ZMYYRVFXYRDTBW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C=C(C(=O)O2)C3=C(C=C(C=C3)Cl)Cl
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
