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
-2.7695 4.9218 -0.5270 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 -1.5365 0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 1.1982 0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2881 -2.9053 -0.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7460 -1.0732 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -1.0365 -0.2069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 -2.3338 0.6264 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1795 0.3826 -0.7251 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2232 -2.2281 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 -1.1181 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 -1.4281 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 -3.0620 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1383 -0.6732 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 0.1481 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -0.8059 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 -0.5312 1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 -2.8256 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4166 1.6967 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 2.1993 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 -2.3150 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 -0.6936 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 2.5391 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7403 3.4981 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6494 -0.2012 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4516 3.8580 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3513 4.3254 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0495 -2.8341 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 -1.9435 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 -2.1484 0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0675 -0.5226 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 -3.3769 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 -3.9630 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1547 -1.3243 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 0.3504 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 -1.7981 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1086 -0.4524 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7977 -1.4896 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4319 0.0502 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9727 -0.3989 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9240 -0.9510 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 0.4572 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8639 -2.7593 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 -3.3833 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4434 -3.4414 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 2.1778 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 3.8496 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4791 0.8469 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 -0.2853 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6986 -0.8100 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3303 5.3525 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 35 1 0 0 0 0
8 14 2 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 21 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-[(5-chloro-1,3-benzoxazol-2-yl)-(3-oxobutyl)amino]ethyl]carbamate
4.2 InChl
InChI=1S/C18H24ClN3O4/c1-12(23)7-9-22(10-8-20-17(24)26-18(2,3)4)16-21-14-11-13(19)5-6-15(14)25-16/h5-6,11H,7-10H2,1-4H3,(H,20,24)
4.3 InChlKey
XFZWJFGWPOYEBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CCN(CCNC(=O)OC(C)(C)C)C1=NC2=C(O1)C=CC(=C2)Cl
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
