3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-1.5965 -1.0388 0.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1935 1.8288 -0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 -1.4154 1.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 1.5818 0.2843 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 -0.3816 -0.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0933 0.7096 0.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6596 -0.9352 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2447 1.1224 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 0.6096 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3346 -0.6601 0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6356 -2.4460 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4576 -0.6016 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 2.9992 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 0.1726 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3177 1.1290 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6578 -1.1805 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 0.7242 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 -1.5852 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 -0.6327 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7048 -0.6130 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6743 1.1414 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1707 -0.4738 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 1.5788 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5001 -0.0808 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2034 -2.9851 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -2.8268 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0532 -2.6944 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9929 -1.0209 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 -1.0286 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 0.4721 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 3.4062 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 3.1153 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 3.5511 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 2.1882 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 -1.9322 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 1.4657 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2137 -2.6416 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9596 -0.9479 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 8 2 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 25 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
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzyl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
4.2 InChl
InChI=1S/C15H19NO3/c1-10(2)13-14(17)16(3)12(15(18)19-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3
4.3 InChlKey
YOKBTBNVNCFOBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C
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
