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
-3.0231 1.0411 -0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 0.4800 1.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 1.0929 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3052 0.0040 -1.4587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4058 -2.1884 0.6148 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 -1.1295 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9761 2.4261 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 -2.9696 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0649 -2.1471 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 2.6557 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 3.2341 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 2.7798 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0882 -4.2321 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 -1.9172 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 -1.6205 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 0.1586 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 -0.6337 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 -1.1605 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 -0.8638 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4744 0.1561 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 1.9360 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6867 2.8979 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6511 -3.3135 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 3.7268 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 2.3076 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8882 2.1561 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 4.3106 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 3.0347 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4320 2.9470 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 3.8676 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 2.3529 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 2.4443 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -2.7653 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -4.0033 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 -4.8294 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9853 -4.8615 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0095 -2.3196 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 -1.7862 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 -1.3245 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 -0.9878 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2012 -0.4754 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6449 1.3184 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7572 2.4951 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7793 3.5089 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 2.3513 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5579 3.5589 1.5754 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-[(1R)-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)/t11-/m1/s1
4.3 InChlKey
UMABWHANJGIRER-LLVKDONJSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)C(C)NNC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CCOC(=O)C1=CC=C(C=C1)[C@@H](C)NNC(=O)OC(C)(C)C
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
