3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
4.3347 0.0698 0.6918 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 2.1229 1.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5433 -0.2421 -0.7289 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8603 1.6033 -0.4896 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9703 0.9519 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 -0.4263 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 2.0929 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1370 1.0330 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6565 -1.1538 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1135 2.6110 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6076 -1.1270 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9172 2.2009 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 -2.5525 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 -2.5262 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 -3.2259 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 1.4230 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 0.3307 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7170 -0.5143 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 -1.4384 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7462 -1.2329 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 1.8099 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 2.9234 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 -0.4846 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5712 2.9297 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3903 3.4789 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1871 -0.6008 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 2.7078 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 2.9185 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 1.9148 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -3.0981 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 1.0117 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 -3.0716 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 -4.3126 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -0.5190 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 -2.2149 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6619 -1.7856 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
4.3 InChlKey
ACAKNPKRLPMONU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=CC=CC=C2N1)CCNC(=O)C3=CC=CS3
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
