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
4.6152 0.8749 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 -0.9162 -1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7421 -1.6554 0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8627 1.1050 1.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9679 -2.6431 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6655 3.5872 -0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4231 -2.0645 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3989 1.3306 1.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4922 1.0946 -1.3256 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6251 0.1097 1.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5904 -0.8704 0.5769 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8940 0.5820 0.2085 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3870 -1.3993 -0.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6256 1.4359 0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2110 -0.4247 -0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8795 2.8627 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -0.6131 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 -1.4842 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 0.5688 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4470 -1.1704 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 0.0105 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3128 0.8846 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 0.3193 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 -0.6681 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 -1.7559 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 -0.4626 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 0.2259 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 -0.9562 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 0.4199 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5109 -0.7622 1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3001 -0.0741 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5869 2.5089 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4255 -0.9761 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 0.6090 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6735 -1.5963 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 1.4849 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.3948 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2147 2.8847 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6188 3.3767 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4905 -1.2861 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2194 1.9226 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 -2.9462 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0116 3.1274 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 -2.4045 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3880 1.2910 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1177 1.8114 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3791 -2.5371 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 0.6148 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 -1.4939 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9411 -1.1520 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8407 -0.2979 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2317 2.8999 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5992 2.9718 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0305 2.7599 -0.1986 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 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 13 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 23 2 0 0 0 0
9 29 1 0 0 0 0
9 32 1 0 0 0 0
10 31 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 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 20 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 50 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
3-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O10/c1-29-16-6-10(2-5-14(16)24)13-9-30-15-7-11(3-4-12(15)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
4.3 InChlKey
RSHRXECKTMWGSX-MIUGBVLSSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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
