3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-3.9653 -2.7089 -1.3113 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 1.5541 1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 0.3480 -1.4056 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8639 -1.3668 -0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5041 1.6964 -0.5387 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 0.8570 -0.1141 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -1.5326 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7260 -0.3084 0.3774 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8273 2.9287 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 2.8643 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 0.6986 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4038 -2.7363 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -1.9347 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3006 1.6986 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5941 -0.2449 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 1.4170 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0321 -0.5191 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 0.2215 -1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 0.5607 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 -1.3829 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 -0.5761 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3653 -1.5343 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8864 -1.2573 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 -0.0860 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 3.0572 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 3.7611 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 2.8353 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1213 3.7831 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 1.0439 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2166 -3.1865 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -3.5140 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -2.4517 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 -2.2470 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 -2.7709 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 -1.1079 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 2.0870 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5476 -0.2589 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 1.2959 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9490 -0.7142 3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 -2.4046 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0943 0.1929 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 14 2 0 0 0 0
3 17 1 0 0 0 0
3 41 1 0 0 0 0
4 17 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[3-(4-bromoindol-1-yl)propanoylamino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C16H19BrN2O3/c1-10(2)15(16(21)22)18-14(20)7-9-19-8-6-11-12(17)4-3-5-13(11)19/h3-6,8,10,15H,7,9H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1
4.3 InChlKey
IAYOTZCRKIBWCH-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)O)NC(=O)CCN1C=CC2=C1C=CC=C2Br
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
