3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.7297 0.6755 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 -1.3910 -1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3070 -1.0678 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7200 1.6242 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8435 -2.6810 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1114 3.3133 -0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6350 -1.5700 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8661 2.0836 -0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2734 -1.8180 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1951 3.2563 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8957 0.4117 0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 -0.5822 0.7188 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9604 0.9086 0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9917 -1.3614 -0.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5248 1.4391 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6175 -0.6919 -0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4644 2.8959 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 -1.4116 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 -0.2148 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6310 -0.2457 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8001 -2.6295 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2904 -1.4606 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 -2.6552 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 0.9999 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8471 0.8614 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 -0.4179 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7404 -0.5725 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6679 1.9880 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 0.5496 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0285 1.8272 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2928 -2.3474 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7608 0.2844 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7820 -0.7512 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4382 1.0698 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3810 -1.4625 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 1.3731 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1693 -0.7584 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8491 3.0188 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0284 3.5496 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9141 -0.5454 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 1.4925 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 -3.1457 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6234 2.7346 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 0.7338 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 -3.5629 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -3.6094 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 2.6993 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 3.2442 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 -3.3447 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8992 -1.7172 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 -2.4345 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5016 -0.6021 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7075 1.1798 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7853 0.1741 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 24 2 0 0 0 0
9 27 1 0 0 0 0
9 31 1 0 0 0 0
10 28 1 0 0 0 0
10 48 1 0 0 0 0
11 29 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
30 47 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-3,4-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
4.2 InChl
InChI=1S/C21H22O11/c1-28-12-6-10(23)14-15(24)9-5-8(3-4-11(9)31-20(14)19(12)29-2)30-21-18(27)17(26)16(25)13(7-22)32-21/h3-6,13,16-18,21-23,25-27H,7H2,1-2H3/t13-,16-,17+,18-,21-/m1/s1
4.3 InChlKey
AVZPRERNBNKYMD-GUFUGUNKSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC
4.5 lsomeric SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
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
