3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
4.1106 1.4310 -0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9919 -0.0490 0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1806 -1.0659 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 -2.1575 -0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9899 1.3170 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 0.6887 0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 -2.2137 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 2.4627 0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0374 -3.0912 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7698 0.9948 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9675 -0.3228 0.4243 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9658 -0.8269 -0.6162 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2782 1.1561 0.1878 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7297 0.0767 -0.6518 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9943 1.9714 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 0.1119 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -0.9896 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5678 -0.8114 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 1.3817 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 0.4559 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3031 1.5555 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4591 -1.9529 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -0.3866 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9030 -1.6506 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7502 -0.0238 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6570 -0.6013 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1940 0.8965 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0077 -0.2584 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5447 1.2394 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4515 0.6619 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 -0.4730 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4506 -0.8463 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9247 1.5406 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 -0.2454 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 2.0131 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 2.9997 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7839 -0.7110 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -2.4309 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2031 2.2611 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 2.5427 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5816 -2.4740 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7273 -2.8944 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 3.2558 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3297 -1.3168 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5005 1.3541 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7093 -0.7109 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8780 1.9571 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8986 1.6426 -0.9664 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 14 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 17 1 0 0 0 0
7 42 1 0 0 0 0
8 19 1 0 0 0 0
8 43 1 0 0 0 0
9 22 2 0 0 0 0
10 30 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-14(29-13)6-11(23)19(17(15)26)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2/t12-,16-,18+,20+/m0/s1
4.3 InChlKey
SMAOYVRZZNEFSX-ALGDJNJFSA-N
4.4 Canonical SMILES
C1[C@@H]([C@@H]([C@H]([C@H](O1)OC2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)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
