3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-2.7969 0.6165 1.9173 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 2.6071 -1.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 -1.1479 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6031 2.0683 3.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 0.0456 -2.7639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 0.8743 -0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 1.4202 -0.3459 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7282 -0.3801 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 1.5677 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 0.7690 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8740 0.6161 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9962 -0.9783 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2317 -0.3156 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 -1.0244 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 1.5016 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2860 -0.4126 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 2.3784 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 0.4022 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 -2.1964 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 -2.2486 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 0.0816 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9397 1.6691 2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 -2.8294 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 -0.2328 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0849 -0.8884 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3623 -1.4705 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4307 -2.4926 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 2.0101 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 2.2166 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 2.2221 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7585 1.1799 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5354 0.0291 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 0.2457 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9415 -1.0690 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 3.0509 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 3.0087 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -0.9706 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0936 -2.6611 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8684 -2.7593 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 -3.7762 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 -1.1315 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1614 -2.1379 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9656 -2.7130 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9961 -3.4270 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 15 2 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 22 2 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
23 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methyl-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
4.2 InChl
InChI=1S/C21H17NO5/c1-11-8-16-18(21(25)26-11)14(10-17(23)27-16)15-9-13-5-2-4-12-6-3-7-22(19(12)13)20(15)24/h2,4-5,8-9,14H,3,6-7,10H2,1H3
4.3 InChlKey
FEKMXJAKLJUYQG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(CC(=O)O2)C3=CC4=C5C(=CC=C4)CCCN5C3=O)C(=O)O1
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
