3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
4.1202 -0.2911 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5150 -0.2813 -1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 2.0650 -1.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 -3.0770 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 -0.2510 0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4951 1.1131 0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 0.8949 0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6899 -0.1765 1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9958 -0.8552 -0.1098 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3358 0.8692 -1.0280 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8482 2.1405 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4947 -0.6983 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -1.8209 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 0.5871 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 0.7531 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 -1.6643 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 -0.3772 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 2.0652 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7296 -4.1663 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 2.1763 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 0.9945 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1878 -0.0940 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 -1.9113 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 0.7630 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0280 1.9475 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 2.8587 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 2.6065 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 2.1934 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5854 1.4645 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -2.4867 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 2.9480 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 -5.0876 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3684 -4.1747 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3079 -4.1865 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8663 3.1523 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(1R,2R,4R,5R)-4-hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-7-methoxychromen-2-one
4.2 InChl
InChI=1S/C15H14O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-14,17H,1-2H3/t12-,13-,14-,15-/m1/s1
4.3 InChlKey
MBQNFMDTXFFAJQ-KBUPBQIOSA-N
4.4 Canonical SMILES
CC12C(O1)C(OC2O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
4.5 lsomeric SMILES
C[C@]12[C@H](O1)[C@H](O[C@H]2O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
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
