3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
0.4420 0.7320 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 0.4270 -0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -2.8298 0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 -2.0830 -0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 -0.8110 -2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1188 -1.0822 0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7334 0.0277 1.0870 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0762 -1.9878 -0.2172 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6234 -0.0539 0.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3359 -1.1786 -0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8470 1.0729 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 0.7048 0.4531 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7455 -0.4867 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 -0.5311 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 0.8966 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1038 1.8442 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3922 2.1992 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 3.1395 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 -1.7067 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5410 -0.4105 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1447 -2.6632 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 -0.7233 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 1.1743 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 2.0559 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 -0.1842 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 0.3181 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 -1.0498 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 -1.2056 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6005 0.4869 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 -3.3756 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6831 2.7384 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4265 2.1004 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9850 1.5649 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2002 -2.7367 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 2.6563 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6005 3.9507 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3318 2.6439 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 3.5770 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 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 30 1 0 0 0 0
4 10 1 0 0 0 0
4 34 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 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 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,4aS,7R,8aS)-3,4-dihydroxy-2,7-dimethyl-2-[(E)-prop-1-enyl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-c]pyran-5-one
4.2 InChl
InChI=1S/C13H20O5/c1-4-5-13(3)11(15)10(14)9-8(18-13)6-7(2)17-12(9)16/h4-5,7-11,14-15H,6H2,1-3H3/b5-4+/t7-,8+,9-,10+,11+,13-/m1/s1
4.3 InChlKey
HALOPVMAMHIPSK-PUUYTPOLSA-N
4.4 Canonical SMILES
C/C=C/[C@@]1([C@H]([C@H]([C@H]2[C@@H](O1)C[C@H](OC2=O)C)O)O)C
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
