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
7.3606 -1.5097 1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 3.0508 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9975 -1.0116 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 -1.7124 -1.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1250 0.9622 -1.7288 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1374 0.2991 0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2350 0.4264 2.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 0.9413 0.5335 N 0 0 1 0 0 0 0 0 0 0 0 0
6.3260 -0.9155 0.6273 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7712 0.3095 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 -0.6092 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9369 -1.7481 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4338 -1.9080 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 0.2105 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 2.3313 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 0.9662 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 2.3457 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 0.3307 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 1.0598 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 3.0698 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 2.4280 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 0.3685 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -1.6769 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2473 -1.0820 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 -3.1270 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 -1.2554 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 -0.9911 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7131 -1.0540 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7585 -0.5252 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8824 -0.5882 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9052 -0.3237 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1235 0.1641 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3930 0.7741 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5553 -1.6869 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 1.0075 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 0.0551 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5053 0.3411 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 -0.5671 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4092 -2.6556 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7413 -1.5537 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7297 -2.9358 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2840 -1.2472 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 0.0378 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -0.7607 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1825 2.4081 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 2.8857 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 4.1356 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5931 3.0081 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7109 -3.6186 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 -3.6632 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0685 -3.2247 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 -1.1559 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 -1.2579 -2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7561 -0.3288 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7502 -0.4458 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0929 0.8274 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2755 1.7750 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7893 0.0802 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 22 2 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 32 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[[2-methyl-4-oxo-9-[[(2R)-oxolan-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
4.2 InChl
InChI=1S/C25H25NO7/c1-15-23(33-17-7-5-16(6-8-17)25(28)29-2)22(27)19-9-10-21-20(24(19)32-15)13-26(14-31-21)12-18-4-3-11-30-18/h5-10,18H,3-4,11-14H2,1-2H3/t18-/m1/s1
4.3 InChlKey
YVYNIGCCBDYCJC-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(O1)C3=C(C=C2)OCN(C3)C[C@H]4CCCO4)OC5=CC=C(C=C5)C(=O)OC
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
