3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 0 0 0 0 0 0999 V2000
-1.1457 0.0331 -0.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 0.0473 1.5506 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3604 0.0847 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1925 2.5146 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -2.5070 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8829 1.1566 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 -1.2196 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1649 0.0034 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 1.1654 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 -1.2499 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 3.5586 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 2.9855 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9350 2.4872 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1729 -2.7166 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 -2.6343 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 -3.7297 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -0.0574 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 -0.0900 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 0.0555 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 0.1126 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 2.0665 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7078 -2.1621 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 4.4897 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 3.8595 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 3.2058 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 2.3786 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8109 4.0131 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 2.9809 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 3.5040 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9080 2.1770 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 1.8992 -2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -3.7866 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9950 -2.3407 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0894 -2.2986 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 -2.4962 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 -3.6307 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 -1.9132 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 -4.6700 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8684 -3.7554 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 -3.7645 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 -0.9196 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 -0.2066 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 0.8295 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 0.0754 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 -0.8334 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1673 0.9348 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2469 0.2493 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
9 17 2 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,6-ditert-butyl-4-methylphenyl) N-methylcarbamate
4.2 InChl
InChI=1S/C17H27NO2/c1-11-9-12(16(2,3)4)14(20-15(19)18-8)13(10-11)17(5,6)7/h9-10H,1-8H3,(H,18,19)
4.3 InChlKey
PNRAZZZISDRWMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=C1)C(C)(C)C)OC(=O)NC)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
