3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-4.4415 -1.9665 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5717 0.9334 -0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2639 2.2713 -0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2588 0.5675 0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 0.4432 0.0428 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.7132 1.4929 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8751 2.7512 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9961 1.7560 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 0.7124 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2157 -0.8694 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5336 -0.4627 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0894 -1.7341 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -0.3385 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 -1.4276 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 -2.8357 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8846 -2.6827 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1302 -1.2264 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6694 -0.0175 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 1.1567 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1347 0.1359 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 -0.5940 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7033 1.0109 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3379 -0.4491 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0892 1.1560 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9064 0.4260 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0346 -0.2090 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7569 1.6099 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9927 3.6821 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3436 2.8444 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2144 1.1841 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8680 2.0176 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 1.5918 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3841 0.9273 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2505 -1.0736 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1863 -0.9149 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7074 -3.8183 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -3.5524 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7463 -2.0935 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5274 -1.2763 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 1.5838 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9132 -1.0449 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5265 1.8380 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0870 0.0279 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8264 0.0642 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9117 -1.2825 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-cyclopropyl-3-(4-methoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
4.2 InChl
InChI=1S/C21H19NO4/c1-24-16-7-2-13(3-8-16)17-10-14-4-9-19-18(20(14)26-21(17)23)11-22(12-25-19)15-5-6-15/h2-4,7-10,15H,5-6,11-12H2,1H3
4.3 InChlKey
BHVDLQPAMCQDLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC3=C(C4=C(C=C3)OCN(C4)C5CC5)OC2=O
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
