3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
1.6626 0.5847 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 -1.3342 -0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 0.6922 -0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9062 -0.3951 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 -0.9121 1.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4948 -0.1568 -0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8177 1.4655 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2423 -1.2411 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 0.3508 1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 1.6073 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0379 -1.4481 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 0.1389 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8291 -0.1306 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 0.7786 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6732 -1.7487 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -0.6005 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6164 2.2145 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1197 1.9951 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -1.2365 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 -2.2383 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2497 0.2792 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 0.5385 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 1.0404 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 2.1680 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 2.3337 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7103 -2.2546 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 -0.9985 -2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0998 -1.9231 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 -0.6737 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 0.9221 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 0.5570 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 1.2455 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 1.5381 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8977 0.1959 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 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 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 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
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
4.2 InChl
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m1/s1
4.3 InChlKey
KGEKLUUHTZCSIP-SCVCMEIPSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2CCC1(C2(C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C2(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
