3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
-2.8296 1.0683 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9198 -0.9461 -0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5216 1.5304 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5782 1.5016 1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -0.8126 -0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -2.1495 -0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0913 1.7455 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8109 3.2418 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8038 1.4373 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9116 1.2539 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8843 -0.2933 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -1.6499 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -2.6213 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4616 -1.1123 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3652 -1.2783 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 0.1683 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 -0.2032 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 -0.3693 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 -4.0941 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 1.1153 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6035 2.4676 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7336 3.8311 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 3.4597 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 3.5872 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6331 2.1370 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2456 0.4394 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 1.5332 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7465 1.9371 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 1.2060 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3653 0.2689 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 -1.3959 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 -1.6916 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 -0.1910 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 0.1892 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 -0.0934 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3516 -4.6198 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1945 -4.2481 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 -4.4975 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8302 2.6991 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4917 2.0302 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3140 3.3905 -0.4223 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 20 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 22 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
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbonimidoyl]benzoate
4.2 InChl
InChI=1S/C15H20N2O4/c1-10(16-17-14(19)21-15(2,3)4)11-6-8-12(9-7-11)13(18)20-5/h6-9H,1-5H3,(H,17,19)/b16-10-
4.3 InChlKey
DQYIKEHENIUSRH-YBEGLDIGSA-N
4.4 Canonical SMILES
CC(=NNC(=O)OC(C)(C)C)C1=CC=C(C=C1)C(=O)OC
4.5 lsomeric SMILES
C/C(=N/NC(=O)OC(C)(C)C)/C1=CC=C(C=C1)C(=O)OC
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
