3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.7446 -0.2893 2.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 2.2236 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1710 3.9984 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4294 0.4762 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9780 0.5748 1.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0324 -2.7826 0.6661 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 -1.2212 0.7912 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8096 0.0392 -1.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2713 2.2496 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1192 1.8384 0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3743 1.3707 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 0.2014 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 -1.8459 0.1713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8713 -0.2874 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4432 -2.3196 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 1.5889 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -0.4891 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 2.7978 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5372 -0.5036 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5338 -1.3961 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5898 -1.4509 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 -1.6689 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2577 -2.1334 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6136 -0.6338 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4215 -0.3372 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4762 3.2895 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 2.2409 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 1.9284 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9637 -1.8080 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4779 0.2445 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 -2.3970 1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6337 -3.3217 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 2.3639 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 0.4729 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -0.1559 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3762 -1.8134 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 -2.4470 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 -2.8370 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 -2.2168 -2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 -3.0409 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9269 -1.6497 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -0.5187 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3977 -0.0109 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 2.8773 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 1 0 0 0 0
2 44 1 0 0 0 0
3 18 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 30 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 34 1 0 0 0 0
6 13 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
7 41 1 0 0 0 0
8 24 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 21 2 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)
4.3 InChlKey
FBTYOQIYBULKEH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC3=CN=CN3)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
