3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
2.2933 -0.2763 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 1.8185 -0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2655 0.6774 -0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 -0.2108 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 1.1953 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4533 -0.5230 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 1.7103 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 -1.2492 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0384 -1.8596 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 1.9699 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2659 3.1453 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 0.8209 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -2.5735 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0025 -2.8722 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -0.2455 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2847 -1.5275 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8161 -1.0344 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 -2.1307 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 1.3434 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 2.4427 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 2.7547 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 3.7683 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 3.3015 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 3.5139 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 -3.3739 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6944 -3.9072 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0060 -0.1536 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 0.6133 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3763 -1.5376 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9910 -1.6426 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8904 -2.3963 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2,3-dimethylindole-1-carboxylate
4.2 InChl
InChI=1S/C13H15NO2/c1-4-16-13(15)14-10(3)9(2)11-7-5-6-8-12(11)14/h5-8H,4H2,1-3H3
4.3 InChlKey
BTMFMPLKPKQPKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N1C(=C(C2=CC=CC=C21)C)C
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
