3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
-0.4069 2.0307 -1.6608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 2.5116 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 -1.0933 0.3576 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 0.6049 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 0.1680 -0.4084 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -1.0329 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3511 -0.0475 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1971 0.4320 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -0.7582 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8324 0.2119 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 -0.0184 -1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 -2.4257 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 -0.5778 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 1.2548 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 1.3825 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 1.4195 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -0.1621 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -1.4807 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 0.8396 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 -1.8064 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5628 0.5140 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 -0.8090 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 -1.1576 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 1.3487 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 -0.5955 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0102 -1.6482 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3381 -0.6432 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6281 1.0774 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6969 -1.1727 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -0.1573 -2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8066 -0.1425 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 1.0188 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 -2.4766 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7869 -3.2166 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 -2.6613 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9044 -0.7463 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 -1.5286 2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5829 0.1322 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7539 1.8195 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1950 1.0588 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0563 1.9266 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 0.0975 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4012 -0.6130 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 -2.2652 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9698 1.8828 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4106 -2.8411 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2566 1.2988 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0816 -0.3264 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5374 -1.4001 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7359 -2.0178 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 29 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 43 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 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
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
4.2 InChl
InChI=1S/C18H27N3O2/c1-12-6-8-13(9-7-12)19-15(22)16(23)20-14-10-17(2,3)21-18(4,5)11-14/h6-9,14,21H,10-11H2,1-5H3,(H,19,22)(H,20,23)
4.3 InChlKey
AYAGJQPDCPRMNG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)C(=O)NC2CC(NC(C2)(C)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
