3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-5.1010 2.0163 -0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 -1.1705 1.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4906 -0.9275 2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 1.6634 1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9564 0.1866 -0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 -0.7589 -2.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7092 -0.3420 -0.8590 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.6300 -0.6989 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8307 -1.2699 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5614 0.3658 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 1.0350 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8671 1.6650 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2755 0.1024 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3219 -2.6883 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7300 -1.1918 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 1.1159 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 2.6710 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6183 2.3987 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 0.8174 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2609 -0.5685 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 -1.4346 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5636 -0.7986 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 -1.2403 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7472 -0.2252 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 -0.5352 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5678 -1.1085 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 -0.0936 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8918 -0.3970 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1430 0.3794 -1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1991 1.0324 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -1.6173 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9991 -0.8272 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4381 -1.0171 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9444 1.3298 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4969 1.1606 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 -3.0015 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8700 -2.8418 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1616 -3.3933 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1680 -1.3925 -2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2123 -0.2155 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5329 -1.9350 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 3.6715 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8796 3.1952 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 -2.4667 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 -1.7067 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8217 0.1211 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4783 -1.4624 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 0.3591 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5041 -0.5907 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9154 1.0224 -2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8433 1.9952 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4223 0.4085 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1218 1.1949 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 19 2 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 27 2 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(4-oxo-9-propan-2-yl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl)oxy]benzoate
4.2 InChl
InChI=1S/C23H23NO6/c1-4-27-23(26)15-5-7-16(8-6-15)30-20-12-28-22-17(21(20)25)9-10-19-18(22)11-24(13-29-19)14(2)3/h5-10,12,14H,4,11,13H2,1-3H3
4.3 InChlKey
BBSIUHSSUAOFDP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC4=C3CN(CO4)C(C)C
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
