3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
1.2938 3.5329 -0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4203 -0.5192 -1.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 -0.3531 0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 0.3593 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 0.8030 0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 -1.8879 0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 1.5352 -0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9567 0.0232 0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0194 0.5829 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 2.6292 0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5974 1.1430 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5455 2.0681 1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 -0.8121 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1806 0.2790 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -0.9502 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 -2.1989 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 -2.7798 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 -1.9979 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 0.1463 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8439 -1.6030 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 2.0168 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3302 -0.5965 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 1.1372 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 -0.2432 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 3.2071 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2673 1.7321 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 0.7458 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 1.5181 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 2.8908 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 0.6226 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 4.2352 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -2.7791 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 -1.3098 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1060 -2.8016 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 -3.8048 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8358 -2.5102 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4236 -2.7058 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6515 -2.6656 -1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 -2.6135 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 -1.5886 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0632 -0.2151 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 0.4943 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0659 1.0242 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 -2.0840 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1942 -2.3572 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 -0.8614 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 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
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(1R,2R,5S)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
4.2 InChl
InChI=1S/C14H26N2O4/c1-14(2,3)20-13(19)15-10-8-9(6-7-11(10)17)12(18)16(4)5/h9-11,17H,6-8H2,1-5H3,(H,15,19)/t9-,10+,11+/m0/s1
4.3 InChlKey
LSKOADYNXKBDTP-HBNTYKKESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CC(CCC1O)C(=O)N(C)C
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@H](CC[C@H]1O)C(=O)N(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
