3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-4.1771 -2.8029 0.4353 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2118 2.3938 -0.5914 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8916 -0.6858 -2.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5010 -1.3739 0.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 -1.6622 -1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 0.7175 0.3217 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 0.5480 0.6602 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5250 0.6367 -0.7342 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8057 -0.1085 1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9216 1.2652 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1707 0.5713 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 0.6133 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5699 -0.1645 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 -0.6970 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8411 0.4172 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 1.4365 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2686 -0.8896 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 -1.1854 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 1.1406 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5359 -0.1703 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7157 1.5758 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 1.2891 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 -1.1763 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 -0.0536 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 2.3314 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4071 1.2090 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8229 0.0423 2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 1.5939 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 1.1796 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1054 -0.3998 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 1.6964 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 -1.5478 -3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 2.4573 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 -1.7178 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5944 -0.4010 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 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
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1
4.3 InChlKey
VSMUYYFJVFSVCA-NWDGAFQWSA-N
4.4 Canonical SMILES
C1CCC(C(C1)C(=O)NC2=CC(=CC(=C2)Cl)Cl)C(=O)O
4.5 lsomeric SMILES
C1CC[C@H]([C@H](C1)C(=O)NC2=CC(=CC(=C2)Cl)Cl)C(=O)O
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
