3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.8485 3.3219 -0.5785 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 0.8318 0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 -2.1013 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3586 -0.3339 -0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 -1.4068 0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 -3.1173 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -0.8127 -0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 2.0544 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 2.2069 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 3.1914 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 2.0029 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 -2.7653 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -3.1881 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 -0.3086 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -1.9844 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 -0.0855 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6616 -0.8712 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 1.2367 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 -0.4469 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 1.7014 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 0.8745 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 1.5927 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2223 1.9555 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 3.2420 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 3.0580 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 3.2011 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 4.1685 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7044 1.6255 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 1.3799 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7551 3.0056 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 -3.4057 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 -2.8565 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3954 -4.2216 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 -2.5709 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5402 -1.2501 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -3.9490 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4580 1.8749 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5645 -1.0944 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2053 1.2537 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 14 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 15 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 39 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)amino]ethyl]carbamate
4.2 InChl
InChI=1S/C14H18ClN3O3/c1-14(2,3)21-13(19)17-7-6-16-12-18-10-8-9(15)4-5-11(10)20-12/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,17,19)
4.3 InChlKey
LAVDURSDKRVJFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCNC1=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
