3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
-3.0245 -1.0397 -0.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2896 -0.4780 1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5867 -1.0961 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 -0.0002 -1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4054 2.1899 0.6117 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7401 1.1308 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9802 -2.4246 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 2.9699 0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0623 2.1471 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9215 -2.6482 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 -3.2320 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 -2.7843 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 4.2282 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 1.6161 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4754 1.9210 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6496 -0.1569 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2641 0.6328 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 0.8589 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 1.1638 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4773 -0.1559 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -1.9383 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 -2.9043 1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 3.3174 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1344 -3.7171 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 -2.1322 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5279 -2.3170 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 -4.3084 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4532 -2.9418 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 -3.0355 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 -3.8730 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -2.4332 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 -2.3743 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2403 2.7678 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 3.9945 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 4.8574 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 4.8280 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 1.7787 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0011 2.3267 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0611 1.3256 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 0.4672 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 0.9943 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7617 -2.4941 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6455 -1.3203 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 -2.3610 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7779 -3.5157 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5564 -3.5647 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 16 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 8 1 0 0 0 0
5 33 1 0 0 0 0
6 16 1 0 0 0 0
6 39 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]ethyl]benzoate
4.2 InChl
InChI=1S/C16H24N2O4/c1-6-21-14(19)13-9-7-12(8-10-13)11(2)17-18-15(20)22-16(3,4)5/h7-11,17H,6H2,1-5H3,(H,18,20)
4.3 InChlKey
UMABWHANJGIRER-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)C(C)NNC(=O)OC(C)(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
