3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
3.2353 -2.6682 1.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 -0.7647 -1.5795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5525 1.2831 1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2278 -0.9012 -2.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9006 -2.4331 0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6021 2.7720 1.5927 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3021 1.3292 1.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 -0.9628 0.3403 N 0 0 1 0 0 0 0 0 0 0 0 0
3.0291 -1.0442 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 -1.6654 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3473 -2.2649 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3804 -0.5551 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -2.4527 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 -1.5128 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -2.1116 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4229 0.9325 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -3.0399 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 -2.8710 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 -1.9338 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0075 1.7813 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8696 1.4596 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -1.1155 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 -0.6065 -2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0386 3.1572 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9007 2.8356 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 3.6844 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1762 -0.2709 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1288 2.2224 2.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4832 -0.7573 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 0.8596 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4507 -0.1132 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8042 1.5037 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1113 1.0172 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1204 1.6890 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5011 3.5180 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -0.0342 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2672 -1.6414 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2056 -2.2228 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 -3.0637 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2734 -0.8305 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 -1.0910 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 -3.6361 2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 -3.3394 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4199 0.8118 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 0.0028 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4750 3.8772 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4720 3.2459 -2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5093 4.7556 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9842 2.7412 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3784 2.9161 2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5130 1.6530 3.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7531 -1.6377 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8313 1.2714 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4629 -0.5087 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 2.3825 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3148 3.9305 1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8956 2.8812 3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9434 4.3430 2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 19 2 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 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 22 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
33 34 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[[9-[(2-methoxyphenyl)methyl]-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
4.2 InChl
InChI=1S/C27H23NO7/c1-31-22-6-4-3-5-18(22)13-28-14-21-23(34-16-28)12-11-20-25(29)24(15-33-26(20)21)35-19-9-7-17(8-10-19)27(30)32-2/h3-12,15H,13-14,16H2,1-2H3
4.3 InChlKey
GSWUSYFVSUVBPK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1CN2CC3=C(C=CC4=C3OC=C(C4=O)OC5=CC=C(C=C5)C(=O)OC)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
