3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
3.2987 1.6648 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -1.9075 -0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 1.4850 -1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9720 -1.9420 0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 -0.3332 -1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9185 1.5575 0.4477 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9335 0.3444 0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9865 1.3511 -0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1951 -0.7499 1.0388 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3875 -0.0390 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 -0.9665 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 -0.5667 -1.2252 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0747 -2.1895 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 0.2233 -0.9269 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4288 0.2060 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7232 0.9631 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 0.8991 2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 1.7184 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2950 -0.0004 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 2.1000 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 -0.5237 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6716 -0.6668 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6291 -3.0568 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -2.4186 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9793 1.2619 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 2.3785 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 -1.7763 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 0.6441 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5676 -0.8267 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 0.5410 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6200 2.0115 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 -0.2680 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 -0.1360 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 1.4502 2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 1.3420 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 8 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 14 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aS,2S,3R,6R,6aS)-3-[(1S)-1-hydroxybutyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol
4.2 InChl
InChI=1S/C12H18O5/c1-2-3-6(13)10-7-5(4-16-10)8(14)11-12(17-11)9(7)15/h6,8-15H,2-4H2,1H3/t6-,8+,9-,10-,11-,12-/m0/s1
4.3 InChlKey
SRPYFEBUZUGTPY-TUXOUHNJSA-N
4.4 Canonical SMILES
CCC[C@@H]([C@H]1C2=C(CO1)[C@H]([C@H]3[C@H]([C@H]2O)O3)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
