3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-9.0708 -0.6904 0.4201 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.5725 2.7734 -0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0950 -1.7214 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9102 -3.8448 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2149 0.5979 0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 0.9885 -0.1274 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.1738 -0.0446 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 0.5105 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 1.8796 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3382 -0.3341 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 2.3476 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 0.1504 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5459 0.5949 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 -0.7931 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.3899 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 1.5308 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0097 -0.6142 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2001 -0.4282 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 -2.1032 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4871 1.3908 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -2.6412 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3432 -1.0062 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8205 0.9987 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2486 -0.1997 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8154 -0.1473 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9246 -0.3668 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7565 -2.2984 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1666 0.1980 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2758 -0.0216 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8968 0.2609 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9017 0.6433 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2576 -0.5685 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 -0.7641 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 3.0727 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 2.4595 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9170 3.4582 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 1.9644 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3269 -1.2543 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -2.8437 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1985 2.3231 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5110 1.6379 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -0.1909 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 -0.5832 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 -2.7988 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1362 -2.9919 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5240 -2.1298 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6449 0.4173 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7830 0.0086 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9379 0.9275 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4868 1.4133 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9314 -0.3413 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 21 2 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
25 28 1 0 0 0 0
25 42 1 0 0 0 0
26 29 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(4-bromo-3-methylphenyl)-4-(4-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
4.2 InChl
InChI=1S/C25H20BrNO4/c1-15-11-17(5-9-22(15)26)27-13-21-23(30-14-27)10-8-19-20(12-24(28)31-25(19)21)16-3-6-18(29-2)7-4-16/h3-12H,13-14H2,1-2H3
4.3 InChlKey
DMAFPNHVYWVKDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N2CC3=C(C=CC4=C3OC(=O)C=C4C5=CC=C(C=C5)OC)OC2)Br
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
