3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
2.1993 -5.5807 -1.5458 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.3566 0.3004 -0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0626 -0.9424 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5918 0.9859 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1824 0.7977 -0.5481 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 3.7806 0.7442 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 -3.3998 1.9308 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9520 1.2124 0.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0295 1.9272 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2154 2.4668 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 1.8862 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 0.0049 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 2.7301 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 3.6303 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6765 0.1732 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 0.7200 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 0.7209 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 2.4651 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6428 -0.8572 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1217 1.5384 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5928 -0.2955 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 0.4421 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2427 1.3026 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 -2.0854 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 -3.0711 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 -2.2959 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 -4.2209 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9610 -4.3360 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 1.9167 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 2.7551 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1995 1.2522 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 -0.4480 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 0.3368 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1471 0.5030 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5871 4.3650 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 4.5509 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 0.0418 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4136 3.1344 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6597 -1.1794 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 -0.4955 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -1.7457 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2072 1.5523 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8757 2.3319 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 1.8229 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6269 -0.4177 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5819 0.4190 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2467 -1.2516 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7991 -0.4552 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3013 1.0674 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8300 -2.9332 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7696 -1.5984 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 -5.2086 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 17 2 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 36 1 0 0 0 0
7 26 2 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2R)-1-(5-bromopyridin-3-yl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
4.2 InChl
InChI=1S/C21H24BrN3O3/c1-21(2,3)28-20(26)25-16(13-27-17-9-15(22)11-23-12-17)8-14-10-24-19-7-5-4-6-18(14)19/h4-7,9-12,16,24H,8,13H2,1-3H3,(H,25,26)/t16-/m1/s1
4.3 InChlKey
LIKXKTWTVNLBOR-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)COC3=CC(=CN=C3)Br
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C21)COC3=CC(=CN=C3)Br
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
