3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
2.9996 1.7093 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 -0.3877 1.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 -0.9735 -2.1294 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 -0.0707 1.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 2.5689 -0.3433 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7288 2.4875 -2.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 -0.9497 -0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 0.6623 1.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 2.2471 -1.0929 N 0 3 0 0 0 0 0 0 0 0 0 0
4.3985 1.8594 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6063 -0.2926 1.9395 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7752 -0.5477 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3738 -1.7205 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9142 0.5676 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5594 3.0319 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1173 2.1456 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7879 -0.6356 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9153 0.1940 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 0.2357 3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6845 -2.9576 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 0.6931 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -0.4279 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 -1.2108 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 1.5852 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 -3.6848 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 -3.5282 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 0.3414 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 -1.9380 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9230 2.3546 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 -3.1751 -1.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1211 -1.9160 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 1.7328 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1969 -1.2084 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 -0.2775 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 0.2486 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9140 0.7255 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 3.9508 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0026 2.8511 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 3.2088 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5747 2.8950 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2547 1.2713 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1251 2.5336 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7424 1.3678 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 1.1765 3.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 0.4289 3.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 -0.4848 4.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9337 -0.2442 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 -4.6487 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -3.1606 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 -3.3244 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -4.6211 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 -0.1266 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -1.5417 -2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 3.4401 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 -3.7406 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8851 -2.3921 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 -2.2930 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1329 -2.2402 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8666 2.3319 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 12 2 0 0 0 0
3 17 2 0 0 0 0
4 21 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 43 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 33 1 0 0 0 0
13 20 1 0 0 0 0
13 23 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 27 1 0 0 0 0
22 31 1 0 0 0 0
23 28 1 0 0 0 0
23 47 1 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 32 2 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-(2-methyl-N-(2-methyl-6-nitrobenzoyl)anilino)-1-oxopropan-2-yl]carbamate
4.2 InChl
InChI=1S/C23H27N3O6/c1-14-10-7-8-12-17(14)25(20(27)16(3)24-22(29)32-23(4,5)6)21(28)19-15(2)11-9-13-18(19)26(30)31/h7-13,16H,1-6H3,(H,24,29)/t16-/m0/s1
4.3 InChlKey
PLEVWHLCJRIVMO-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)N(C2=CC=CC=C2C)C(=O)C(C)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)N(C2=CC=CC=C2C)C(=O)[C@H](C)NC(=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
