3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
1.8333 -2.4577 -1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9202 0.5127 -0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 -3.7499 -0.5532 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0823 0.2944 1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 -0.3159 -0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0320 -3.0523 1.6086 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 1.4665 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6398 2.4268 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 2.4736 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 3.5581 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5472 0.0983 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 -0.7662 0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5535 -2.2646 -0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3304 -3.0933 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 0.1742 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 1.0411 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 2.3102 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7650 -0.0148 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 1.3588 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 1.3978 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0628 2.2476 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 2.5244 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 2.3168 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 2.6263 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6960 4.3237 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 4.0446 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 -0.4056 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 0.2011 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 -0.6428 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 -2.6442 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1198 -0.3440 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 -2.0978 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 2.8885 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 2.9502 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3647 2.1365 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 -1.0017 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 0.2371 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 -0.1215 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2582 0.4587 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5923 2.0805 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0190 1.7697 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -2.5343 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7595 -3.5662 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 32 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 14 1 0 0 0 0
6 42 1 0 0 0 0
6 43 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 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 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 13 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 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 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamate
4.2 InChl
InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-9(10(16)11(14)17)7-8-5-4-6-8/h8-10,16H,4-7H2,1-3H3,(H2,14,17)(H,15,18)
4.3 InChlKey
KCDNFVJMBIUAFE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1CCC1)C(C(=O)N)O
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
