3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
2.2094 -0.3865 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 0.6932 1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8317 1.4512 2.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 2.3923 -0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6129 -1.7059 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 0.0878 -0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 -2.0570 1.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 -1.3853 -1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3589 -4.2544 1.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 -3.8055 -1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 6.2598 -0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 1.3910 1.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4120 -0.0686 0.9075 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2534 1.9667 0.4111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3613 0.7689 0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5927 -0.3291 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 0.0519 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7968 0.6971 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 -1.4162 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1019 -2.0589 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0829 -1.2692 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 2.1545 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 -2.1061 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2860 -3.4382 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2567 -1.8547 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 2.6812 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3162 3.0083 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4607 -4.0216 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 -3.2316 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5197 -3.5775 -1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 4.0606 -1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 4.3878 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 4.9139 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 1.9110 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 -0.7499 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 2.8109 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 0.8212 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5294 -0.0603 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4943 0.2520 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 2.3906 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1887 2.7154 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0204 -1.2354 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8496 2.0299 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7348 2.6130 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6120 -5.0944 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5653 -3.7998 -1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6138 -4.1299 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3293 -3.8842 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 4.4578 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7209 5.0474 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -3.7435 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1566 -3.1139 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3672 6.4466 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 12 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 19 2 0 0 0 0
8 23 2 0 0 0 0
9 24 1 0 0 0 0
9 51 1 0 0 0 0
10 29 1 0 0 0 0
10 52 1 0 0 0 0
11 33 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 42 1 0 0 0 0
26 31 1 0 0 0 0
26 43 1 0 0 0 0
27 32 2 0 0 0 0
27 44 1 0 0 0 0
28 29 2 0 0 0 0
28 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C22H20O11/c1-9(23)30-8-15-17(27)19(29)22(32-15)33-21-18(28)16-13(26)6-12(25)7-14(16)31-20(21)10-2-4-11(24)5-3-10/h2-7,15,17,19,22,24-27,29H,8H2,1H3/t15-,17-,19+,22-/m0/s1
4.3 InChlKey
XRBZTOWOCGDQLT-KLQZVLMRSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O
4.5 lsomeric SMILES
CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)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
