3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
3.5136 -0.7606 0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6468 -0.0260 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8604 3.0214 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0912 -1.8210 3.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -0.5434 4.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 2.5429 -1.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 -4.1971 0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 -4.0825 -2.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9717 -1.8177 -0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3109 -1.7489 -2.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 6.1896 0.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 0.3199 0.9380 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4387 1.3598 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -0.2526 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 -1.4255 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 -0.8972 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7467 1.8920 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8792 0.9433 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -0.3384 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5720 -2.0917 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1495 -0.1363 2.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -1.3092 2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5777 -1.3723 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 -0.6646 3.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -2.0252 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1098 1.3063 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 -3.4642 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7279 -1.2709 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 -3.3990 -1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 -4.1162 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9572 -0.9111 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 0.3758 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5075 -1.2420 -1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 0.7137 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5416 0.2018 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6213 2.1506 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7372 2.7425 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 2.9159 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7187 4.0996 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 4.2731 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 4.8649 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2880 0.7853 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8572 2.1918 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 0.9426 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 -0.9996 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8501 0.3658 3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5834 -2.2741 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -5.1861 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 0.6571 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3032 0.8029 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 -1.6414 3.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4323 -0.0696 5.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 3.1234 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 -5.1263 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8332 -3.4851 -2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 2.1617 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 2.4701 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7475 -1.4014 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5908 4.5550 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 4.8583 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7056 6.5623 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 23 1 0 0 0 0
2 34 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 51 1 0 0 0 0
5 24 1 0 0 0 0
5 52 1 0 0 0 0
6 26 1 0 0 0 0
6 53 1 0 0 0 0
7 27 1 0 0 0 0
7 54 1 0 0 0 0
8 29 1 0 0 0 0
8 55 1 0 0 0 0
9 31 1 0 0 0 0
9 58 1 0 0 0 0
10 33 2 0 0 0 0
11 41 1 0 0 0 0
11 61 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 26 2 0 0 0 0
19 28 2 0 0 0 0
20 23 1 0 0 0 0
20 27 2 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
25 29 1 0 0 0 0
25 33 1 0 0 0 0
26 32 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
30 48 1 0 0 0 0
31 32 2 0 0 0 0
32 49 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 50 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 56 1 0 0 0 0
38 40 2 0 0 0 0
38 57 1 0 0 0 0
39 41 2 0 0 0 0
39 59 1 0 0 0 0
40 41 1 0 0 0 0
40 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C30H20O11/c31-14-3-1-12(2-4-14)23-11-21(37)28-19(35)9-18(34)26(30(28)41-23)16-5-13(6-22(38)29(16)39)24-10-20(36)27-17(33)7-15(32)8-25(27)40-24/h1-9,11,24,31-35,38-39H,10H2/t24-/m0/s1
4.3 InChlKey
ISNGFCLHOIXBGO-DEOSSOPVSA-N
4.4 Canonical SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)C4=C(C=C(C5=C4OC(=CC5=O)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
