3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
-1.5174 -2.4800 0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 2.3562 0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 0.8560 2.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7614 -0.0240 -1.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 -3.6966 2.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 -2.6686 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 4.6335 0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 0.4277 0.7446 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 -0.1233 1.7441 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1491 -0.1556 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5793 -0.1369 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 -0.0403 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 0.9427 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7326 1.5136 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 -0.1362 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2034 -1.3450 2.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0376 0.4564 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 0.4207 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4116 -0.6973 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 -0.6775 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9988 -1.2152 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8593 1.1705 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 1.2296 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 -2.6105 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 -0.7289 -2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1380 -1.1980 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4281 -1.2711 -2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6395 0.0228 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6049 -1.2903 -3.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4826 2.5427 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7987 -2.4485 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8080 3.6441 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5991 3.6069 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7114 2.6350 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0402 -3.5145 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0918 0.7600 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2679 0.1136 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 1.7157 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6615 1.8564 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2649 2.3859 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 -1.2044 3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -1.4997 3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6438 -0.3473 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6175 0.9157 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3185 -1.1189 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6793 -0.7510 -3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 -1.7113 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6154 -1.7419 -4.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 4.6286 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5944 2.2525 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5744 2.1155 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9389 3.6777 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0662 -0.9312 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8570 -4.3752 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 -3.1252 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 -3.8146 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 22 1 0 0 0 0
2 33 1 0 0 0 0
3 18 2 0 0 0 0
4 28 1 0 0 0 0
4 53 1 0 0 0 0
5 24 2 0 0 0 0
6 31 2 0 0 0 0
7 33 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 18 1 0 0 0 0
10 20 2 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 21 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 25 2 0 0 0 0
16 24 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 45 1 0 0 0 0
21 26 2 0 0 0 0
22 23 1 0 0 0 0
23 28 2 0 0 0 0
23 30 1 0 0 0 0
25 29 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 49 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
34 52 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-acetyl-5-hydroxy-4-methyl-10-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-9,10-dihydropyrano[2,3-h]chromene-2,8-dione
4.2 InChl
InChI=1S/C27H21NO7/c1-12-9-18(30)34-25-20(12)24(32)21(13(2)29)26-22(25)16(11-19(31)35-26)17-10-15-6-3-5-14-7-4-8-28(23(14)15)27(17)33/h3,5-6,9-10,16,32H,4,7-8,11H2,1-2H3
4.3 InChlKey
KVOFUASWYCLKIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C3C(CC(=O)OC3=C(C(=C12)O)C(=O)C)C4=CC5=C6C(=CC=C5)CCCN6C4=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
