3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
2.7020 1.2454 -1.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 0.4580 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 2.1916 0.3713 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0329 -1.9748 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0286 -2.4997 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 0.3836 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2989 -0.4802 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1438 -0.0359 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 1.1176 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2214 -0.7861 -0.1953 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1399 1.7581 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 -1.2902 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 1.0794 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 -1.3437 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 -0.1757 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 0.3526 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8992 0.0298 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 -1.3924 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6320 -0.9725 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 2.4681 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3894 3.1598 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 1.9880 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 -2.3022 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 -0.2403 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 -2.2107 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4245 -2.7722 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5615 -3.3460 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 -2.5164 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3384 1.9703 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 29 1 0 0 0 0
2 16 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 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 16 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1
4.3 InChlKey
JUDQOTGDEFNIKF-QMMMGPOBSA-N
4.4 Canonical SMILES
C1=CC(=C2C(=C1)NC=C2C[C@@H](C(=O)O)N)N
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
