3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-0.9511 2.4952 -0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9923 -2.3515 -0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 0.3193 1.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6461 3.5819 -2.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.1874 -2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 2.9639 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 -4.6344 -0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 -0.7682 -0.6807 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 0.0286 -1.7267 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9659 0.0494 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 1.2475 -2.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -0.0309 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 1.2749 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 -1.1133 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7446 -1.0764 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 1.3532 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 2.5406 -1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 -0.7127 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5798 0.4963 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 0.1789 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7933 0.4267 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9340 -0.2032 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 -2.3445 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 2.6544 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 -3.4981 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0698 -1.4240 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 0.9896 2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 -3.5620 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0906 -0.2568 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 -2.3338 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 0.9281 3.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1057 0.3052 2.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 3.6636 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2360 -0.8574 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 1.1636 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2508 1.3237 -3.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 1.0083 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 -4.4516 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3407 -2.2690 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 -0.7019 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8941 -1.8095 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 1.4802 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0031 -0.7322 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -1.8872 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 -1.8193 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8876 -3.3535 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6485 1.2488 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9807 1.3649 4.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 0.2551 3.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0069 4.0161 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 3.2035 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 4.5023 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 20 1 0 0 0 0
3 47 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 24 2 0 0 0 0
7 28 2 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 19 2 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
15 20 2 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
21 27 2 0 0 0 0
22 29 2 0 0 0 0
23 25 2 0 0 0 0
23 30 1 0 0 0 0
24 33 1 0 0 0 0
25 28 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 31 1 0 0 0 0
27 42 1 0 0 0 0
29 32 1 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 32 2 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-acetyl-5-hydroxy-4-methyl-10-(1-methyl-2-oxoquinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-2,8-dione
4.2 InChl
InChI=1S/C25H19NO7/c1-11-8-17(28)32-23-19(11)22(30)20(12(2)27)24-21(23)14(10-18(29)33-24)15-9-13-6-4-5-7-16(13)26(3)25(15)31/h4-9,14,30H,10H2,1-3H3
4.3 InChlKey
VZIYVOHZLHJZRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C3C(CC(=O)OC3=C(C(=C12)O)C(=O)C)C4=CC5=CC=CC=C5N(C4=O)C
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
