3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.0688 0.2591 1.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0975 -0.8089 1.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 -0.9516 1.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -0.0587 -0.6639 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2968 -1.1835 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 0.9548 0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1026 -0.6212 -0.2204 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5293 -0.8347 0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0492 0.5383 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1306 1.4952 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 0.5207 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 -1.6506 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4442 0.7342 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 0.0391 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 0.8878 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8849 0.4358 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1933 -1.0274 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0705 1.2717 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 0.4466 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5677 -1.2877 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 -2.1513 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1546 1.7983 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -1.1414 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 -1.6010 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 2.5471 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 1.2369 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2383 1.0579 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6784 -1.2052 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 -2.0387 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0546 -2.5244 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 0.3796 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6121 0.1777 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6598 1.7894 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.9387 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3846 -1.2532 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0930 -1.3016 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4008 -1.6781 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4630 0.9478 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8643 1.1858 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8022 2.3299 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 8 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 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
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-2-methyl-6-[(1S,4R,5S)-7-methyl-2,3-dioxabicyclo[2.2.2]oct-7-en-5-yl]hept-2-en-4-one
4.2 InChl
InChI=1S/C15H22O3/c1-9(2)5-12(16)6-10(3)13-8-14-11(4)7-15(13)18-17-14/h5,7,10,13-15H,6,8H2,1-4H3/t10-,13+,14+,15+/m1/s1
4.3 InChlKey
RZQAPHUQMIHETH-KJEVXHAQSA-N
4.4 Canonical SMILES
CC1=CC2C(CC1OO2)C(C)CC(=O)C=C(C)C
4.5 lsomeric SMILES
CC1=C[C@H]2[C@@H](C[C@@H]1OO2)[C@H](C)CC(=O)C=C(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
