3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-1.7005 -0.6992 0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 1.4514 -0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8510 0.6621 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 0.6219 0.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9235 -0.5284 0.9718 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7516 0.2125 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 -0.5084 -0.4924 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4887 -1.8231 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 0.2865 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 1.8809 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 -1.7978 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7238 -0.1556 -1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 0.3697 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8181 0.0274 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 1.6175 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 -0.6228 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 -0.4143 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0465 1.0372 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 -2.7263 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 0.3118 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 -0.7048 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 1.0250 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 2.2516 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 1.6673 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 2.7102 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 -2.7061 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7082 0.9241 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -0.5327 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 -0.5962 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -0.8166 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 0.8869 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6044 -0.2093 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 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
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,5S)-2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
4.2 InChl
InChI=1S/C12H18O2/c1-8(13)14-12(4)6-5-9-7-10(12)11(9,2)3/h5-6,9-10H,7H2,1-4H3/t9-,10+,12-/m1/s1
4.3 InChlKey
LOEQWAGKFSLDQD-JFGNBEQYSA-N
4.4 Canonical SMILES
CC(=O)O[C@@]1(C=C[C@@H]2C[C@H]1C2(C)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
