3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
1.9798 -0.0590 0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 2.7972 0.4163 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 3.8013 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4389 0.2825 0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 -2.1561 -1.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3708 -3.1940 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5397 0.5409 -2.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 -0.5355 -2.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2650 -1.4110 -1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -1.2828 3.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 0.5644 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4264 1.8935 0.1775 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2850 -0.4389 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6843 2.6015 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 0.8200 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 2.2036 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 0.2762 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 1.1190 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 -0.8437 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0101 3.0464 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -0.9595 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 2.5027 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 0.5471 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7496 -1.7692 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9290 -1.8850 1.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3575 -2.2898 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 0.2963 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3241 -0.5532 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6988 -0.2530 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6078 -0.2874 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6100 -1.0993 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3563 -0.4981 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6404 -1.0431 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2658 -1.3429 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1995 -1.3908 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 0.7584 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 1.7607 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5832 1.9975 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6053 2.8640 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -0.8041 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 -0.4511 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1319 4.1255 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5700 -0.6533 2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 3.1707 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3940 -2.2825 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 4.3378 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8710 -0.2655 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2669 -1.7680 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6688 -3.4417 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 0.9163 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1085 -1.4240 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8794 -0.3536 -2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4184 -1.8255 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7180 -1.1964 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1602 -1.6599 2.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 46 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 35 1 0 0 0 0
6 26 1 0 0 0 0
6 49 1 0 0 0 0
7 27 1 0 0 0 0
7 50 1 0 0 0 0
8 30 2 0 0 0 0
9 31 1 0 0 0 0
9 54 1 0 0 0 0
10 33 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 47 1 0 0 0 0
33 34 2 0 0 0 0
34 48 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
4.2 InChl
InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3/t20-,24-/m0/s1
4.3 InChlKey
BVKQRAYKLBRNIK-RDPSFJRHSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
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
