3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-3.0213 3.1614 0.5745 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.3223 0.6563 -1.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 2.1183 -0.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3735 -2.5437 -0.3589 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 0.1509 0.7400 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 -0.8001 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1932 -1.2541 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 -0.2615 0.0781 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9720 -0.4627 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9398 -1.2957 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 -2.5285 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 0.8865 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 -0.8451 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 0.9673 -0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5752 1.3512 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5212 0.4970 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 0.2024 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 -1.6363 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 -0.0270 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 -1.0468 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 -3.4261 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 -3.3534 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 -0.5236 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 1.5532 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 -1.5095 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5135 0.8626 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 0.9300 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0167 -0.7780 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 0.5143 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 1.4542 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 14 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
11 21 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
15 16 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(5-bromo-1H-indol-3-yl)-2-(methylamino)propanoic acid
4.2 InChl
InChI=1S/C12H13BrN2O2/c1-14-11(12(16)17)4-7-6-15-10-3-2-8(13)5-9(7)10/h2-3,5-6,11,14-15H,4H2,1H3,(H,16,17)/t11-/m0/s1
4.3 InChlKey
JRDUELVJXRQKQH-NSHDSACASA-N
4.4 Canonical SMILES
CN[C@@H](CC1=CNC2=C1C=C(C=C2)Br)C(=O)O
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
