3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-2.9272 1.0719 0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2248 2.1547 1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7028 -0.1488 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 -1.1117 -0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 0.2084 -0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8578 1.9865 -0.4409 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0494 -0.0691 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 -0.9118 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 0.1301 0.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2614 -0.3872 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6247 1.2336 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -0.7983 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 0.4177 -2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -1.4800 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6295 -2.9062 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 0.6098 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5279 -1.5575 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 -1.5523 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 0.5169 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2412 -0.8204 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 0.4125 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3862 -1.0780 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 -0.1490 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 -1.7038 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 1.0018 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 -0.4201 -2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 1.0833 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 -3.5814 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 -3.1506 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 -3.0507 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 0.8936 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7650 2.4318 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0472 2.5940 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 14 2 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 16 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-1-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]propan-2-ylideneamino]urea
4.2 InChl
InChI=1S/C10H17N3O3/c1-6(12-13-9(11)15)4-7-5-10(2,3)16-8(7)14/h7H,4-5H2,1-3H3,(H3,11,13,15)/b12-6+/t7-/m0/s1
4.3 InChlKey
UBABVEFNJSJLQX-NYYVKIQXSA-N
4.4 Canonical SMILES
C/C(=N\NC(=O)N)/C[C@H]1CC(OC1=O)(C)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
