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
2.3862 1.4901 0.7172 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 0.6854 -1.1277 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8044 -0.1630 0.7948 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 -2.3857 0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 -1.7424 -0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8131 0.9544 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 -0.4723 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3282 1.0072 -0.1149 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5888 -0.3318 -1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3188 -0.2181 0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4597 0.7196 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8245 -1.1998 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 1.0646 1.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 2.0339 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3507 -1.1408 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -0.6415 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 0.3402 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 1.9549 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4076 0.0162 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 -1.2757 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -0.0382 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 0.3527 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7438 1.6245 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5366 0.2422 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0478 1.0678 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 1.9983 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7478 2.0365 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 3.0315 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 1.9006 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3665 -2.1396 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 -1.2651 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1656 -0.5611 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R)-1,7,7-trimethyl-3-(2,2,2-trifluoroacetyl)bicyclo[2.2.1]heptan-2-one
4.2 InChl
InChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6-7H,4-5H2,1-3H3/t6-,7?,11+/m1/s1
4.3 InChlKey
ISLOIHOAZDSEAJ-XGLFCGLISA-N
4.4 Canonical SMILES
CC1(C2CCC1(C(=O)C2C(=O)C(F)(F)F)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H](C1(C)C)C(C2=O)C(=O)C(F)(F)F
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
