3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
2.8198 0.3501 -0.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 -0.2705 1.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 2.2526 1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 2.5231 -0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 -2.6102 0.1892 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7592 -1.6171 -0.5054 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 1.5669 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 -2.8235 -0.3814 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0959 -1.5835 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 2.3538 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 2.3537 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 1.2164 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8850 -4.0366 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 -0.9541 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 -1.0715 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1886 -0.4936 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3665 0.1870 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 0.0698 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 0.6990 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5147 1.8883 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 -3.0804 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 2.3677 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4434 3.3926 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 1.9727 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 3.3042 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 1.7718 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 2.5640 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 2.0936 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0160 0.4241 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 0.8851 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6478 -3.4594 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -3.9125 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2934 -4.9426 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -4.2118 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3313 -1.3405 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 -1.5442 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 -1.7439 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7273 0.6628 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 0.4353 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2896 3.0553 1.4227 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 40 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 31 1 0 0 0 0
6 16 1 0 0 0 0
6 37 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 21 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]ethyl]benzoic acid
4.2 InChl
InChI=1S/C14H20N2O4/c1-9(15-16-13(19)20-14(2,3)4)10-5-7-11(8-6-10)12(17)18/h5-9,15H,1-4H3,(H,16,19)(H,17,18)
4.3 InChlKey
RJCGGJOIRGUQKT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)C(=O)O)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
