3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-2.2241 -2.4113 0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1900 0.0852 -0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 1.8631 0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 3.8665 0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5472 -0.4010 -0.2684 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.8404 0.2251 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4474 0.4752 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4256 -1.6823 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 -0.2409 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8940 -0.4744 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 1.7165 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1788 0.0676 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 -1.6394 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 0.4530 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 -0.2040 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 -2.3180 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3280 -1.6045 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 0.5857 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 1.9250 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 0.0331 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 2.6415 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5479 -0.2048 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6210 -0.2502 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8409 -0.7262 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 -0.7714 1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5238 -1.0094 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 0.8519 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 1.3182 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4216 -1.5931 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 -2.3662 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9835 -1.5415 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6344 -0.3768 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 1.8788 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 2.2976 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7222 2.1828 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4714 -0.9529 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 0.4041 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0525 0.6876 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 -3.4046 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 -2.1675 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7926 -0.3936 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3608 2.5568 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 0.0100 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 -0.0712 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3157 -0.9118 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4457 -0.9922 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5304 -1.4154 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 23 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
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(1-hydroxy-2-methylpropan-2-yl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
4.2 InChl
InChI=1S/C21H21NO4/c1-21(2,12-23)22-11-17-18(25-13-22)9-8-15-16(10-19(24)26-20(15)17)14-6-4-3-5-7-14/h3-10,23H,11-13H2,1-2H3
4.3 InChlKey
UGMZXEMXBSTCBH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CO)N1CC2=C(C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)OC1
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
