3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
0.8655 4.1054 -0.0266 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -0.2320 0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 -1.9689 -0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8766 -0.4981 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -0.0211 0.4627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7596 0.2958 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1687 -0.4787 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3392 -0.5575 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 -1.8202 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8035 -0.4463 1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1576 -1.8896 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 0.0055 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6389 1.6899 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -0.0019 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 1.3983 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 2.2257 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7976 -0.8391 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 -0.9672 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 1.0730 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1766 -0.0868 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 -1.5718 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 -2.6074 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7891 0.0032 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1491 -0.1221 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 -1.5333 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4110 -2.8074 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5028 2.3390 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -0.4469 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6103 1.0876 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 -0.2863 -2.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 1.8516 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9302 -0.3551 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3963 -1.1729 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -1.8983 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 13 2 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 6-bromo-1-butan-2-ylindole-4-carboxylate
4.2 InChl
InChI=1S/C14H16BrNO2/c1-4-9(2)16-6-5-11-12(14(17)18-3)7-10(15)8-13(11)16/h5-9H,4H2,1-3H3
4.3 InChlKey
JRSMPKFKNDUBAK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)N1C=CC2=C(C=C(C=C21)Br)C(=O)OC
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
