3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
7.9552 3.2833 0.2898 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.4918 -2.7291 -0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 0.4252 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4303 1.9292 1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1797 -0.4556 -0.4819 N 0 0 1 0 0 0 0 0 0 0 0 0
0.8311 -1.1102 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8250 0.0233 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 -0.8930 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 -1.9137 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 -2.4049 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2623 -1.6073 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -1.5921 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 0.3884 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -0.3270 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 -3.2071 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 -3.4520 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 0.1176 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 0.7674 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3191 0.0788 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 -2.7233 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 1.6009 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2740 0.8766 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4069 0.9345 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 -1.1882 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4683 2.4565 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4815 2.1234 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3086 0.3989 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9342 2.0520 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0120 1.1050 -1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6377 2.7581 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6764 2.2845 -1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 0.7469 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8115 0.5187 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2967 -1.9589 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9334 -1.3338 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 -4.0580 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6036 -4.4652 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 0.7412 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1405 -0.7092 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8772 -2.4131 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8402 -3.2189 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6031 -3.4624 1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 1.8791 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1979 0.6743 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4626 -2.0497 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 -1.1959 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 -1.3104 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5121 3.3783 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8174 -0.5236 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9130 2.4314 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0457 0.7345 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1555 3.6763 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2249 2.8337 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 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
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 20 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 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
17 39 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzyl-9-(4-bromo-2-methylphenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
4.2 InChl
InChI=1S/C26H22BrNO3/c1-16-12-19(27)8-10-23(16)28-14-22-24(30-15-28)11-9-20-17(2)21(26(29)31-25(20)22)13-18-6-4-3-5-7-18/h3-12H,13-15H2,1-2H3
4.3 InChlKey
HIDULPHZIAKPRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)Br)N2CC3=C(C=CC4=C3OC(=O)C(=C4C)CC5=CC=CC=C5)OC2
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
