3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
5.5073 -0.8471 -2.3425 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.0110 -0.3112 0.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9270 0.9751 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 0.7621 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 4.4624 -0.4055 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 0.7777 0.8088 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8329 0.7633 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 -1.5632 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 -0.3537 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 2.0008 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4779 -1.4853 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 2.0703 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7912 0.7966 2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3835 2.8674 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3512 1.4827 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 3.3280 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 -2.7962 -0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2779 -2.6245 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5132 0.7478 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5628 3.5788 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 1.4455 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 2.8465 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5446 -3.9377 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8075 -3.8515 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -0.6526 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2028 -1.2162 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0323 -1.3405 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6555 -1.6228 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3146 -1.8712 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9377 -2.1536 1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7673 -2.2778 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6665 1.6821 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5403 -0.4078 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 2.9083 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 -0.1075 2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7225 0.8165 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 1.6681 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7725 -2.8812 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2658 -2.5639 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 -0.3242 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5788 4.6555 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 3.3675 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -4.8933 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4265 -4.7396 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 -1.1237 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 -0.8986 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0247 -1.5315 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9735 -1.9745 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2907 -2.4697 2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7657 -2.6909 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 17 2 0 0 0 0
9 33 1 0 0 0 0
10 12 2 3 0 0 0
10 34 1 0 0 0 0
11 18 2 0 0 0 0
12 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 31 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2-chlorophenyl)methoxy]-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-1-benzofuran-3-one
4.2 InChl
InChI=1S/C26H19ClO4/c1-16-19(12-17-6-3-5-9-23(17)30-16)13-25-26(28)21-11-10-20(14-24(21)31-25)29-15-18-7-2-4-8-22(18)27/h2-14,16H,15H2,1H3/t16-/m0/s1
4.3 InChlKey
QGGSZYAFSHPLCU-INIZCTEOSA-N
4.4 Canonical SMILES
C[C@H]1C(=CC2=CC=CC=C2O1)C=C3C(=O)C4=C(O3)C=C(C=C4)OCC5=CC=CC=C5Cl
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
