3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
2.6446 1.7320 1.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2411 0.8326 -0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5719 -0.6906 2.7617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 -1.9091 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 1.3864 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8221 -2.6513 1.9551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5946 1.7824 -2.0399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 0.5387 0.6693 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7454 -0.5038 1.6059 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7745 0.0165 0.1791 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5769 -1.8801 0.9395 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4698 0.9366 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7282 -1.4188 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7332 -2.2575 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6548 0.7761 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 -2.3154 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 1.6571 -2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 1.7841 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 -2.3028 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 2.2331 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 -2.6875 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 -1.9057 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 3.2131 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2795 1.6745 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2409 -2.6755 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8020 -1.8936 -2.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 3.6347 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 2.0962 1.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0647 -2.2785 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2454 3.0763 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 -0.1264 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4880 0.0945 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 -2.6596 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 1.7699 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 0.1055 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 -1.8113 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 -3.2780 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7866 2.0566 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 -1.2762 3.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0017 -0.2444 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 1.1423 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 1.3191 -3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7618 2.6897 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1780 1.6462 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 -2.9993 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7513 -1.5971 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4935 3.6598 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6726 0.9006 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 -2.9746 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6656 -1.5834 -3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 4.3980 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7029 1.6592 2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9107 -2.2684 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1446 3.4039 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 39 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 16 2 0 0 0 0
7 18 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 26 2 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 30 2 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,5S,6R)-5-benzoyloxy-2-ethoxy-1,6-dihydroxycyclohex-3-en-1-yl]methyl benzoate
4.2 InChl
InChI=1S/C23H24O7/c1-2-28-19-14-13-18(30-22(26)17-11-7-4-8-12-17)20(24)23(19,27)15-29-21(25)16-9-5-3-6-10-16/h3-14,18-20,24,27H,2,15H2,1H3/t18-,19+,20+,23-/m0/s1
4.3 InChlKey
RDUAKQUSLVHHOC-VAWZGJIGSA-N
4.4 Canonical SMILES
CCOC1C=CC(C(C1(COC(=O)C2=CC=CC=C2)O)O)OC(=O)C3=CC=CC=C3
4.5 lsomeric SMILES
CCO[C@@H]1C=C[C@@H]([C@H]([C@@]1(COC(=O)C2=CC=CC=C2)O)O)OC(=O)C3=CC=CC=C3
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
