3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-2.5536 1.2284 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 -0.5990 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 1.7379 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 -2.6468 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8927 -2.1574 0.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 0.5452 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7558 -0.3355 -0.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1985 0.9320 0.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6349 -1.5066 -0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1152 -1.1462 -0.2379 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4404 0.2165 0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2899 2.0815 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4380 0.5124 -0.5712 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8590 0.1892 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 0.6629 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1149 -0.5849 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1657 1.8000 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2362 0.3638 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 -0.8840 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -0.4095 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 -0.2173 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 0.7958 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 -1.7936 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 -1.1583 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 0.1591 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 2.3276 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 2.9882 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 0.6392 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9327 -3.3626 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 -2.1547 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 1.2682 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3078 -0.9553 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0217 1.8185 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2288 1.9512 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6107 2.6170 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 0.7338 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6259 -1.4833 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5121 -0.6415 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 2 0 0 0 0
16 32 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
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
4.2 InChl
InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11-,12-,13?,14-/m1/s1
4.3 InChlKey
VVSWDMJYIDBTMV-ZZOOZXLSSA-N
4.4 Canonical SMILES
COC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)O)O
4.5 lsomeric SMILES
CO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)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
