3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
1.9663 0.6136 2.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3965 2.7883 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0985 5.0895 -1.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 -2.0923 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5093 -2.2437 -2.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0797 0.1898 -1.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6762 -3.3242 1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -3.0544 -1.5574 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4121 -2.3723 -0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 0.0339 1.4129 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8931 0.6665 0.3730 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4816 0.5565 1.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2028 0.9042 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1241 1.8983 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 0.5153 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 1.8261 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 -0.4090 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 0.0297 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 2.9818 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1056 2.8456 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3216 4.0116 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 3.9447 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 -0.8914 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 -0.8152 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 -1.2599 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 0.5126 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 -1.7037 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 -1.7800 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2347 -0.2941 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 -2.0666 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 -2.1862 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 -1.5838 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8913 -1.5524 2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -1.7789 -3.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 -1.0608 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 0.0378 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9307 0.8186 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 1.9520 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3585 -0.1806 3.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 1.5052 3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 3.0279 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 4.7559 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -0.5480 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8210 -0.4084 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 -1.6512 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 1.5174 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8612 3.5890 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6467 5.7046 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8135 1.0967 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9841 -3.4858 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 -3.2208 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9109 -1.8726 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8554 -1.9678 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0122 -0.4643 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1545 -1.8670 2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2801 -0.6964 -3.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 -2.0978 -2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 -2.2493 -4.2222 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 20 1 0 0 0 0
2 47 1 0 0 0 0
3 21 1 0 0 0 0
3 48 1 0 0 0 0
4 27 1 0 0 0 0
4 33 1 0 0 0 0
5 28 1 0 0 0 0
5 34 1 0 0 0 0
6 29 1 0 0 0 0
6 49 1 0 0 0 0
7 30 1 0 0 0 0
7 50 1 0 0 0 0
8 31 1 0 0 0 0
8 51 1 0 0 0 0
9 32 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 30 1 0 0 0 0
25 45 1 0 0 0 0
26 29 2 0 0 0 0
26 46 1 0 0 0 0
27 31 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
30 32 2 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1R,3aS,4R,8bS)-5,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-1-yl]benzene-1,2,3-triol
4.2 InChl
InChI=1S/C25H24O9/c1-32-18-5-10(6-19(33-2)24(18)31)20-14-9-34-25(11-3-16(28)23(30)17(29)4-11)21(14)13-7-12(26)8-15(27)22(13)20/h3-8,14,20-21,25-31H,9H2,1-2H3/t14-,20-,21+,25-/m0/s1
4.3 InChlKey
UNFKSXAIQDLCLW-KWTWETESSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3C4=C2C(=CC(=C4)O)O)C5=CC(=C(C(=C5)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
