3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
4.3059 1.8726 -0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 1.4520 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -1.1154 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4011 4.8711 0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6837 -1.1692 2.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7536 -1.9443 -2.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3412 -2.8002 -0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 -0.3915 -0.3171 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9082 1.4968 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 0.0061 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 2.1015 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0241 2.3467 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 0.5468 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 3.4855 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8035 -1.7306 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8887 3.7452 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6294 4.3328 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8782 3.7866 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 2.4460 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 -2.0753 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -2.7286 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8200 2.2265 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3282 -3.4182 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 0.9095 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -4.0716 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4724 -4.4164 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 0.0910 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 0.4821 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 -0.7637 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 -1.1549 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7310 -1.5822 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -0.6641 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0679 -0.8292 2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 -1.4324 -3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 -3.9108 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 -0.4548 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 -0.3116 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4334 0.2445 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 0.6068 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7729 4.3783 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 5.4063 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 -2.5021 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 3.0648 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2541 -3.6945 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -4.8491 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 -5.4620 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 0.4741 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4204 1.1143 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7905 -1.4866 3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 -0.2386 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3817 0.1148 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5536 -1.2274 2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5400 -1.2739 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1952 0.2579 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 -2.1909 -4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 -1.2877 -2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3447 -0.5270 -3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2318 -4.8070 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4070 -3.7667 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6812 -4.0549 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 32 1 0 0 0 0
4 18 2 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 31 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 13 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 12 2 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 0 0 0 0
12 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
19 22 2 3 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(2-methoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
4.2 InChl
InChI=1S/C27H25NO7/c1-30-21-8-6-5-7-19(21)28-14-18-20(34-15-28)10-9-17-25(29)22(35-26(17)18)11-16-12-23(31-2)27(33-4)24(13-16)32-3/h5-13H,14-15H2,1-4H3
4.3 InChlKey
QPWSULZFPKKEDO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2CC3=C(C=CC4=C3OC(=CC5=CC(=C(C(=C5)OC)OC)OC)C4=O)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
