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
-3.2529 -1.0447 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 2.8671 0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7456 -2.6786 -0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 1.0896 -0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1816 0.5417 -0.2846 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4875 -0.6841 0.4353 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7498 0.5537 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -1.9836 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 1.8733 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -0.8308 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0090 -0.5868 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 -2.0172 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9790 1.9003 -0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6124 -0.6851 1.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.5670 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 0.9384 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 1.5923 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9950 -1.6920 0.2537 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0497 0.2795 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 0.4225 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8284 -2.0981 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -2.8600 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 2.7301 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 2.0529 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3622 -0.8859 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0882 -0.9457 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 -2.0526 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9944 -2.9447 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 2.2295 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 -0.8568 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 0.2490 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 -1.4919 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 0.1636 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4554 1.1049 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9505 1.8652 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 2.6203 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 1.5046 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 1.4467 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0090 -2.1494 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 2.5535 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 -3.5073 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 18 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
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 18 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 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
(1R,4S,5aS,9aS)-1,4-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)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9-,13+,15-/m0/s1
4.3 InChlKey
FFDNVMGPKVVVOG-JCTPYMPQSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC(C3=C2C(OC3=O)O)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1C[C@@H](C3=C2[C@@H](OC3=O)O)O)(C)C
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
