3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-0.0393 2.4065 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3156 0.6478 -1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -1.4151 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 1.3073 -0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0085 0.8338 -1.4505 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 1.1395 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9492 -0.0075 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7356 1.1398 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 2.5146 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -0.7060 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3885 0.1417 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2421 0.0574 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 -2.0530 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 -1.2065 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0608 -1.9108 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2620 0.0959 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -0.5713 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 -0.1908 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6279 -0.4981 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6121 -1.7253 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 -0.6388 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8422 1.9050 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 1.2452 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 0.3627 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 2.6863 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 3.3737 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 -0.9410 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -0.0842 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9506 0.8229 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 0.5868 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 0.1689 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 -0.9542 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -2.4988 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0770 -2.7422 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6390 -1.8452 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1482 -1.0592 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5226 -2.9009 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6540 -1.3419 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 -1.2334 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 -0.9410 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2111 0.4240 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1174 -2.4258 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5014 -2.2007 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2257 -0.8233 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclohexyl-3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
4.2 InChl
InChI=1S/C15H24N2O3/c1-18-9-14-7-13(17-20-14)8-15(10-19-11-15)16-12-5-3-2-4-6-12/h7,12,16H,2-6,8-11H2,1H3
4.3 InChlKey
YVPGEYHHDHFBNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC1=CC(=NO1)CC2(COC2)NC3CCCCC3
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
