3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
0.3601 -0.4360 0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 -0.0035 -1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1096 -0.5897 0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 -0.2624 -0.2436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6134 -0.0860 -0.8166 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3318 0.7845 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7332 2.4372 -0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3769 1.3473 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 2.2047 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 -1.6718 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 2.5850 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 -1.8334 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9146 -2.7154 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 -0.3502 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5627 -0.7506 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9844 -0.6597 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 -0.0962 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4835 -0.7473 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 0.6176 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3724 0.7204 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7579 3.3953 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 1.4968 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 1.5591 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 2.3988 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 2.9259 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 -1.8477 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 3.4697 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 1.7274 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 2.7168 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 -1.5163 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8916 -2.8828 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8683 -1.2724 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4384 -2.5158 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 -3.7150 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 -2.7702 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -1.7801 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3535 -0.0903 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 16 3 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyanoacetate
4.2 InChl
InChI=1S/C13H21NO2/c1-9(2)11-5-4-10(3)8-12(11)16-13(15)6-7-14/h9-12H,4-6,8H2,1-3H3/t10-,11-,12-/m1/s1
4.3 InChlKey
KCZNYQIXVJEFPW-IJLUTSLNSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)CC#N)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
