3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-6.5350 3.0825 -0.8886 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 -2.9284 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 -0.6639 -0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2922 0.3360 -0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -1.6881 0.1390 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2892 -0.5211 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 -0.5393 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8090 -1.7413 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 -2.8940 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 0.6373 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 -1.7614 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 0.6370 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 -0.5751 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3444 -1.7762 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 1.8411 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1435 -0.5568 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 -3.0372 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4867 1.7479 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0992 0.4427 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 3.1192 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4517 2.9057 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1883 0.5253 1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8252 -0.5326 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 1.6544 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5666 0.5965 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6189 1.6899 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4014 -0.4853 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 0.4007 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 -3.0429 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 -3.7741 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 1.5536 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8299 -2.6588 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 -1.9245 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 -2.8648 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2926 -3.5086 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 -3.7501 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 3.9346 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 3.4691 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0058 2.9671 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1243 2.8313 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9599 3.8758 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0594 2.9148 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6693 0.5077 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7897 -1.3780 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 2.4979 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 0.6103 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 11 2 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4-chlorophenyl)methyl]-6,7,10-trimethyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
4.2 InChl
InChI=1S/C21H20ClNO3/c1-12-13(2)21(24)26-20-14(3)19-16(8-18(12)20)10-23(11-25-19)9-15-4-6-17(22)7-5-15/h4-8H,9-11H2,1-3H3
4.3 InChlKey
PLKIWIIEXBEAKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=C3CN(COC3=C2C)CC4=CC=C(C=C4)Cl)C
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
