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
2.4484 -0.1585 0.0941 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 2.0090 -0.5874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 1.2030 -0.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 -0.4325 1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6170 -1.1073 -0.7064 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 -0.2329 0.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6426 -0.7158 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4069 0.3376 0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4027 -0.2975 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 0.0717 1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8177 1.6951 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3741 1.2654 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 -0.8956 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -0.5618 -2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -2.1799 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 0.2994 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2281 0.4308 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 -1.2923 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4238 -0.7576 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 0.9446 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 2.4741 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 2.0300 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 -0.7938 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 -1.9588 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 0.3979 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 -1.3329 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 -0.6714 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -2.4392 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0329 -2.3917 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 -2.8703 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7283 -2.0837 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7344 -0.9696 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 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 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
4.2 InChl
InChI=1S/C10H17NO3S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7H,3-6H2,1-2H3,(H2,11,13,14)/t7-,10-/m0/s1
4.3 InChlKey
SBLUNABTQYDFJM-XVKPBYJWSA-N
4.4 Canonical SMILES
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)N)C
4.5 lsomeric SMILES
CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)N)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
