3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-2.4418 -0.5419 1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 0.1175 -0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0717 1.1203 1.6356 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 -3.0706 0.6714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 2.1395 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 1.5437 -0.3699 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5671 1.5246 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 0.3993 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2776 0.1667 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0401 1.9454 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 2.2123 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 -0.4463 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2119 -0.8735 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2104 -0.8132 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2630 -1.4908 -1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 -1.6992 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 -2.2337 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 3.2193 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 2.0395 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 1.7269 0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 2.7566 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 3.2910 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8947 2.0536 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 1.8011 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 -0.2065 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 1.1989 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6244 -0.2979 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 -1.0366 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -2.1459 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 -2.5166 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1036 -2.5829 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -2.2743 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -3.0944 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9723 -4.0311 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]acetamide
4.2 InChl
InChI=1S/C13H17N3O/c1-9(16-13(17)7-14)6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,15H,6-7,14H2,1H3,(H,16,17)/t9-/m1/s1
4.3 InChlKey
SFTSSVCRTXAUQR-SECBINFHSA-N
4.4 Canonical SMILES
C[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CN
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
