3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-1.8088 0.0638 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -0.0638 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 -1.3851 3.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 1.3851 3.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 -4.4570 1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0035 4.4570 1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 -3.8761 3.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 3.8762 3.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6312 -3.5782 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6313 3.5781 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 -0.6597 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3043 0.6597 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3727 -0.9461 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3727 0.9461 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 -2.2150 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 2.2149 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1835 -1.6463 2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 1.6463 2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 -3.2053 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 3.2054 1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3954 -2.9162 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 2.9162 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 -2.4892 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 2.4891 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8641 -0.1942 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 0.1942 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 -1.3711 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 1.3710 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 0.9614 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2556 -0.9614 -1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5843 1.1190 -2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5843 -1.1190 -2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 1.9024 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 -1.9024 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9539 2.2105 -2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 -2.2105 -2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 2.9941 -2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -2.9940 -2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9961 3.1482 -3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9961 -3.1481 -3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 -1.5738 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 1.5737 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4211 -2.1895 3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 2.1895 3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7324 -4.5361 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7323 4.5362 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4338 -4.6881 3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 4.6880 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3642 0.4233 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 -0.4233 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2557 1.8029 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 -1.8029 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 2.3336 -3.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9884 -2.3337 -3.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 3.7233 -3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 -3.7232 -3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2841 3.9985 -3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2841 -3.9985 -3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 18 1 0 0 0 0
4 44 1 0 0 0 0
5 19 1 0 0 0 0
5 45 1 0 0 0 0
6 20 1 0 0 0 0
6 46 1 0 0 0 0
7 21 1 0 0 0 0
7 47 1 0 0 0 0
8 22 1 0 0 0 0
8 48 1 0 0 0 0
9 23 2 0 0 0 0
10 24 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 20 2 0 0 0 0
16 24 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
29 31 2 0 0 0 0
29 33 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
31 49 1 0 0 0 0
32 36 1 0 0 0 0
32 50 1 0 0 0 0
33 37 2 0 0 0 0
33 51 1 0 0 0 0
34 38 2 0 0 0 0
34 52 1 0 0 0 0
35 39 2 0 0 0 0
35 53 1 0 0 0 0
36 40 2 0 0 0 0
36 54 1 0 0 0 0
37 39 1 0 0 0 0
37 55 1 0 0 0 0
38 40 1 0 0 0 0
38 56 1 0 0 0 0
39 57 1 0 0 0 0
40 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6,7-trihydroxy-2-phenyl-8-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)chromen-4-one
4.2 InChl
InChI=1S/C30H18O10/c31-15-11-17(13-7-3-1-4-8-13)39-29-19(15)23(33)27(37)25(35)21(29)22-26(36)28(38)24(34)20-16(32)12-18(40-30(20)22)14-9-5-2-6-10-14/h1-12,33-38H
4.3 InChlKey
NRYPLIKKTVVLMK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)C4=C5C(=C(C(=C4O)O)O)C(=O)C=C(O5)C6=CC=CC=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
