3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-0.3744 -1.7595 1.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3685 1.3363 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -2.1072 -1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0987 -0.8214 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 -0.3853 -0.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3749 0.9572 0.2831 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6128 -0.4065 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 2.1157 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -1.6635 0.2996 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1983 1.0233 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 0.8356 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 1.9185 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -1.6720 -0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6360 1.2943 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -0.3169 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1598 -1.0133 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1657 -1.2865 -1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 1.9610 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 -0.0100 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 -0.3912 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 2.2677 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 3.0614 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8039 -2.5509 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 1.5086 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2063 0.9721 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 2.8978 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 1.4888 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7439 -2.3716 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 0.5402 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 2.2451 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 1.4111 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 -2.0795 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 -0.5122 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2526 -0.9287 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 -1.3283 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8753 -0.8935 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 -2.3165 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9487 2.6932 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 2.4624 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -2.5990 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8375 -1.4553 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 40 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5S,5aS,9aS)-4,5-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
4.2 InChl
InChI=1S/C15H22O4/c1-14(2)5-4-6-15(3)8-7-19-13(18)9(8)10(16)11(17)12(14)15/h10-12,16-17H,4-7H2,1-3H3/t10-,11+,12-,15+/m0/s1
4.3 InChlKey
VUKDAGKHYBRCNR-OZTPJHRESA-N
4.4 Canonical SMILES
C[C@]12CCCC([C@@H]1[C@@H]([C@H](C3=C2COC3=O)O)O)(C)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
