3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
-4.0672 0.4233 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 -0.4223 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9035 -1.5614 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 1.5621 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5270 -0.3289 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 0.3239 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 0.5577 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -0.5572 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6464 1.4198 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6428 1.4024 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 -1.4195 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 -1.4020 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -0.3373 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 0.3380 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3003 -0.3031 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2993 0.3046 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7667 2.0725 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 2.0677 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 0.7966 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 0.7681 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7703 2.0647 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 2.0386 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 -2.0743 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 -2.0658 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 -0.7966 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 -0.7679 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 -2.0663 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 -2.0366 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1199 0.4192 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3966 -0.8934 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3559 -0.9467 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 0.8949 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3547 0.9481 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1192 -0.4175 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 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
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoate
4.2 InChl
InChI=1S/C10H18N2O4/c1-9(2,7(13)15-5)11-12-10(3,4)8(14)16-6/h1-6H3
4.3 InChlKey
ZQMHJBXHRFJKOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)OC)N=NC(C)(C)C(=O)OC
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
