3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 56 0 1 0 0 0 0 0999 V2000
-1.3886 -2.5354 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 1.8623 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5761 -1.1728 1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2031 0.9662 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 3.9406 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4809 -0.8241 0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -0.6904 -0.3542 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.8655 0.2988 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4955 -0.3202 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -1.6929 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 0.4697 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -2.0776 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 -0.0721 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 -0.2422 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 -2.2590 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1049 0.8156 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 -1.4539 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2428 -1.0252 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6672 1.0181 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5308 -0.5412 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5175 0.3854 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 2.1328 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8889 0.6802 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 1.4849 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5416 2.7317 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 0.3237 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 0.0435 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6321 -0.2117 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5819 -0.0834 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4435 -0.3634 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1796 -0.4268 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0295 -1.1610 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 0.9911 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 0.8629 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 -2.2317 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3703 -2.7564 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 -3.3293 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 -1.9303 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0095 -1.9869 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 1.6529 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 2.8336 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2660 2.4450 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 0.5871 -2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 0.0872 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0226 0.0926 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4383 -0.6910 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1502 -0.1312 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8450 -0.6162 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0717 -1.4539 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5206 -2.0245 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0425 -0.2975 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 25 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 24 2 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
26 29 1 0 0 0 0
26 43 1 0 0 0 0
27 30 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
4.2 InChl
InChI=1S/C25H19NO6/c1-28-17-5-2-15(3-6-17)19-11-24(27)32-25-18(19)7-9-21-20(25)12-26(13-29-21)16-4-8-22-23(10-16)31-14-30-22/h2-11H,12-14H2,1H3
4.3 InChlKey
YNABFIBAVJKFMA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC4=C3CN(CO4)C5=CC6=C(C=C5)OCO6
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
