3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
0.1547 0.4394 1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4732 -0.6484 -1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 1.7003 0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 1.6224 -1.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1054 -2.5169 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 0.6244 -1.1184 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0702 1.4397 0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5785 0.6078 1.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2698 0.3624 -1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3128 -0.2478 0.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3120 -0.7283 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 -0.2297 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6448 -1.3777 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 0.8665 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5264 -1.3091 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 0.8833 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 -1.2924 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5927 -0.1962 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 1.1566 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 2.4013 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 1.1454 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 -0.3073 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -1.2914 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 -1.4433 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 -0.5735 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 2.1755 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 1.9404 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 1.7269 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0152 -2.1682 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 1.7381 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4835 -2.1324 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6784 -0.1827 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5S,7S,8R)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
4.2 InChl
InChI=1S/C13H14O5/c14-9-6-8-10(15)13(18-9)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10?,11+,12-,13+/m0/s1
4.3 InChlKey
XIHDWURQMYWEBZ-NFNQGEQYSA-N
4.4 Canonical SMILES
C1C2C(C(C(C(O2)C3=CC=CC=C3)O)OC1=O)O
4.5 lsomeric SMILES
C1[C@H]2C([C@H]([C@@H]([C@@H](O2)C3=CC=CC=C3)O)OC1=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
