3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
-4.6978 1.9641 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7439 -0.8249 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 4.1498 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1067 -2.5635 -0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2377 1.7403 -1.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 -4.0208 -0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 -4.3894 -0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4031 -1.5399 -1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 -2.1184 1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0314 1.9260 -1.7218 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8478 1.8518 0.7621 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6373 0.6294 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 3.1173 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 1.9265 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 -0.6544 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0275 0.7589 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9056 -1.7276 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0054 3.1443 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6241 2.0520 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 1.8556 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8476 -0.3078 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 2.1226 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2811 -1.5552 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1550 2.0574 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3053 -3.0564 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1751 -2.0719 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8483 -3.1674 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 2.2533 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 2.1215 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 2.2518 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2759 -2.0831 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 2.3176 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9119 2.3210 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 -1.8039 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 -2.3732 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 -1.8145 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -2.3840 1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 -2.1047 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 1.8401 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 3.2582 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0754 3.9987 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 2.1039 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9204 -0.1649 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 1.8799 -2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 2.3045 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 2.0669 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2348 2.4163 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6002 -3.3657 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 1.3130 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5853 2.9095 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8950 2.8019 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 -1.5753 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -2.5917 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 -5.0125 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 -2.6112 2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -1.3496 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5093 -2.3364 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 48 1 0 0 0 0
5 20 2 0 0 0 0
6 25 2 0 0 0 0
7 27 1 0 0 0 0
7 54 1 0 0 0 0
8 36 1 0 0 0 0
8 56 1 0 0 0 0
9 38 1 0 0 0 0
9 57 1 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 2 0 0 0 0
16 21 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
24 29 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 31 1 0 0 0 0
28 32 2 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
29 46 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 47 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
34 36 1 0 0 0 0
34 52 1 0 0 0 0
35 37 2 0 0 0 0
35 53 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methyl-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C28H19NO9/c1-11-2-3-12-7-15(28(36)29-16(12)6-11)14-9-21(33)37-20-10-19(32)23-24(34)25(35)26(38-27(23)22(14)20)13-4-5-17(30)18(31)8-13/h2-8,10,14,30-32,35H,9H2,1H3,(H,29,36)
4.3 InChlKey
NJSJJTXYNMWFPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)C=C(C(=O)N2)C3CC(=O)OC4=C3C5=C(C(=C4)O)C(=O)C(=C(O5)C6=CC(=C(C=C6)O)O)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
