3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-0.3700 2.0782 -0.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9103 -0.2702 -0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2148 0.9963 -1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 2.5261 0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3941 2.6592 0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 0.4449 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5908 0.7151 0.5553 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 3.5942 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -0.2640 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 3.3933 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5706 -1.6812 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 0.3300 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 -1.5667 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4620 -0.3786 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 -2.2752 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 -0.5759 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6950 1.4009 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6554 1.7456 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8433 -2.4391 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0148 -1.0893 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 -1.3009 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5510 -2.3629 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 -2.5745 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2001 -3.1054 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 3.4648 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8432 4.6016 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 4.1356 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 3.5045 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2544 1.3350 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 -2.0617 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 2.9219 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 0.0949 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 -3.2887 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5035 -2.2668 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3645 -2.1312 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6541 -3.5145 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 1.1960 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -0.5194 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -0.9611 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2416 -2.7765 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 -3.1540 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6174 -4.0970 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 0.0779 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 43 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(phenylcarbamoylamino)ethyl N-hydroxy-N-(4-methylphenyl)carbamate
4.2 InChl
InChI=1S/C17H19N3O4/c1-13-7-9-15(10-8-13)20(23)17(22)24-12-11-18-16(21)19-14-5-3-2-4-6-14/h2-10,23H,11-12H2,1H3,(H2,18,19,21)
4.3 InChlKey
JYGBNJQQPJBYHN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)N(C(=O)OCCNC(=O)NC2=CC=CC=C2)O
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
