3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 1 0 0 0 0 0999 V2000
3.7811 -1.9907 0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 0.9478 -0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8759 2.3035 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 0.4167 0.0532 N 0 0 1 0 0 0 0 0 0 0 0 0
5.1165 1.4811 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3906 1.7064 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2834 2.7163 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8018 0.6978 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5703 -0.9027 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 -0.4681 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 -1.7450 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 -0.3299 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 -1.4105 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -2.8385 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 -2.6715 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7839 -1.1948 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 0.0194 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 1.1846 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7739 0.1874 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5913 -0.5346 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3415 1.0684 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9762 -0.3756 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7265 1.2272 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5437 0.5052 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 1.6188 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 1.9696 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 1.1079 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 2.7927 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4234 3.6587 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 0.9178 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4404 1.5795 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 -0.9470 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 -1.1158 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 -3.8253 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4164 -3.5349 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 -2.0555 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1687 -1.2217 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7210 1.6352 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6126 -0.9364 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1688 1.9120 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6219 0.6290 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-cyclopropyl-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
4.2 InChl
InChI=1S/C20H17NO3/c22-20-16(13-4-2-1-3-5-13)10-14-6-9-18-17(19(14)24-20)11-21(12-23-18)15-7-8-15/h1-6,9-10,15H,7-8,11-12H2
4.3 InChlKey
FBIUCUVQYDHCBR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1N2CC3=C(C=CC4=C3OC(=O)C(=C4)C5=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
