3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
3.7047 -0.8766 0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9138 1.4467 0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7699 -1.3787 0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0021 -3.5946 -0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5246 1.1667 -0.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 -2.9223 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 2.3049 2.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0870 2.1464 -2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9883 3.6801 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4939 -2.6840 0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3918 -0.8748 -1.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4410 -1.2256 -0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5938 -2.3743 0.1399 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1087 -2.1375 -0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8849 0.1296 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3796 0.2199 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2333 -3.2111 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 1.7057 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 1.7966 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8010 1.8763 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 2.2326 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 2.1404 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 2.0608 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 1.3425 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 2.5077 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9359 1.6921 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8867 0.5242 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7056 0.3631 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 -0.3710 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5862 -0.7174 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 -1.4514 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6383 -1.6246 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0042 -3.8926 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 -1.2776 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7688 -2.4741 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1133 0.3103 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 -2.1359 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1869 0.2193 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 -3.2219 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 -4.2070 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0887 -2.2528 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8437 -3.5182 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 1.0230 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 -2.0326 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 1.6819 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 1.8032 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6865 1.0515 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 0.4895 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8084 2.0227 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 2.5500 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 2.4984 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 1.9971 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6609 1.0713 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2862 -0.2456 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8450 -2.1542 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2182 -0.1546 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1482 -4.2697 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8034 -4.6378 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7205 -3.7333 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 22 1 0 0 0 0
7 51 1 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 25 2 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 30 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
4.2 InChl
InChI=1S/C22H26O11/c1-31-16-5-3-10(6-13(16)25)2-4-12(24)18-14(26)7-11(8-15(18)27)32-22-21(30)20(29)19(28)17(9-23)33-22/h3,5-8,17,19-23,25-30H,2,4,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
4.3 InChlKey
YALCGCHVWZLREG-MIUGBVLSSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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
