3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
0.6701 2.9382 -0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5399 0.9738 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6460 2.2834 0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2319 4.4972 1.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 1.7633 -2.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1259 1.5673 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5009 -2.2863 -1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 -1.3192 3.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3636 1.8484 -0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -2.7656 -3.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2318 2.3262 0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7304 3.7671 0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5705 1.4229 -0.7572 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1959 3.7941 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0491 1.5641 -0.7194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6509 5.1940 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 0.4299 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9326 -0.9247 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 1.2552 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1705 -1.7954 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 -1.4607 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 0.7072 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2993 -0.6405 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -2.4763 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5291 -1.9630 2.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9492 -3.3181 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6587 -1.1450 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5918 -2.8038 2.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 -3.4808 1.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6523 -3.9978 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6589 -0.3240 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 1.1066 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -3.8121 -1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 -2.9257 -2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 1.9457 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1362 4.2311 -0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8701 0.3844 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 3.4725 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6362 1.0456 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 5.5585 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9763 5.9055 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4444 5.1792 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 1.3553 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 4.1119 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6281 1.1353 -2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 2.3146 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 -2.5168 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 -2.1940 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -2.9421 3.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 -4.1304 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4797 -4.6545 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6762 -0.6933 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -4.3157 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 -1.5615 4.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 43 1 0 0 0 0
4 12 1 0 0 0 0
4 44 1 0 0 0 0
5 13 1 0 0 0 0
5 45 1 0 0 0 0
6 22 1 0 0 0 0
6 32 1 0 0 0 0
7 24 1 0 0 0 0
7 34 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 32 2 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 33 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-8-[2-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-6-yl]chromen-2-one
4.2 InChl
InChI=1S/C24H20O10/c1-10-20(28)21(29)22(30)24(31-10)33-16-9-15-12(4-7-17(26)32-15)8-13(16)19-14(25)5-2-11-3-6-18(27)34-23(11)19/h2-10,20-22,24-25,28-30H,1H3
4.3 InChlKey
RTUHGVCDBDVPIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(C=C3C=CC(=O)OC3=C2)C4=C(C=CC5=C4OC(=O)C=C5)O)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
