3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 0 0 0 0 0 0999 V2000
5.7564 1.2489 0.4977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7522 -0.6394 0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1961 -2.8663 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3836 -0.1573 -1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5930 -1.2146 0.4145 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6700 1.0865 -0.3294 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 -0.5886 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -2.0662 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 -1.1344 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 -0.2675 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 -2.3480 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6340 -1.4728 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 0.6466 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8760 -1.6876 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9758 0.6488 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1412 0.8845 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8299 1.6634 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7328 1.2582 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2503 -0.6196 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 -0.9832 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 0.2730 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4637 0.7720 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1916 0.9270 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2264 1.9399 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9541 2.0950 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4714 2.6014 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 -1.3704 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7590 -3.0205 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 -0.3507 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 -1.4213 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1462 0.0382 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 0.5781 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 -3.1736 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6566 -2.6796 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1829 -1.1818 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 -2.2463 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 0.4204 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 1.4760 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 -0.2079 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 1.7617 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8993 1.4362 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7123 2.7430 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3745 1.4338 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4791 0.5717 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8284 1.2626 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4074 2.2585 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9960 -1.2418 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2791 -0.8898 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5979 -0.9295 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2566 -1.5274 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4570 -1.6414 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 0.2661 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7916 0.5425 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6288 2.3347 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1445 2.6105 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0649 3.5109 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]carbamate
4.2 InChl
InChI=1S/C20H30N2O4/c1-20(2,3)26-18(23)21-13-15-9-11-17(12-10-15)22-19(24)25-14-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,21,23)(H,22,24)
4.3 InChlKey
YJVLJAHELNUUFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCC1CCC(CC1)NC(=O)OCC2=CC=CC=C2
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
