3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.3817 4.0914 -1.6803 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 -2.4997 1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -0.6967 -1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 0.0987 1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 1.6601 0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 -0.1327 0.0878 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3631 -2.8602 -0.6943 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9587 -1.5076 -0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -1.2681 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 0.8068 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 1.7256 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 -2.5950 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 0.1600 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3949 1.3049 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0566 0.9122 1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 2.8032 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 -2.6304 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 1.9893 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 2.9213 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -2.9724 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 -1.6051 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 -0.2975 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5848 0.5922 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 -1.0862 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 -1.3112 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7956 -2.8251 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 -3.4043 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7599 -0.4651 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5135 1.7815 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 0.1938 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3607 2.0991 2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 3.7437 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9313 -2.9357 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 -3.6231 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 -3.4144 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 -2.3135 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7931 -0.5966 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 0.2644 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 0.6948 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 2 0 0 0 0
3 21 2 0 0 0 0
4 23 1 0 0 0 0
4 39 1 0 0 0 0
5 23 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 33 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[3-(4-bromoindol-1-yl)propanoylamino]acetyl]amino]acetic acid
4.2 InChl
InChI=1S/C15H16BrN3O4/c16-11-2-1-3-12-10(11)4-6-19(12)7-5-13(20)17-8-14(21)18-9-15(22)23/h1-4,6H,5,7-9H2,(H,17,20)(H,18,21)(H,22,23)
4.3 InChlKey
FWTKSGNIMMLRTN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CN2CCC(=O)NCC(=O)NCC(=O)O)C(=C1)Br
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
