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
-1.8444 1.6477 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 -2.0130 1.3858 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1276 1.4646 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 -0.5687 -0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7508 0.7258 0.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5416 -1.9089 -0.0339 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8475 -2.2715 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 -0.4519 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 1.3461 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 -1.4471 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 0.9709 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5879 1.7618 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 1.8750 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5948 0.5170 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -0.6035 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6203 -1.3866 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 -1.6211 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 1.9634 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0254 -0.4720 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 0.5569 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 -2.7244 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -2.2573 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0676 -3.3155 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4679 1.2931 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5984 2.2026 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 2.6457 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1079 0.3365 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3791 0.5710 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2835 -0.5791 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 -1.8834 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -2.4371 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 -1.1323 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 -1.0804 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 -1.2801 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 -2.6818 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1269 2.9789 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 1.2600 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 1.8479 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 12 2 0 0 0 0
9 24 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 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
17 33 1 0 0 0 0
17 34 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
(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
4.2 InChl
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1
4.3 InChlKey
PDEJECFRCJOMEN-OURLZOILSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CCC1)C)O)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2
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
