3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
1.3607 -2.2683 -0.0253 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 2.0353 -0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 0.4316 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8819 -2.1560 0.8645 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 -0.3736 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 0.2247 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 -0.2778 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6417 0.1599 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 -0.8386 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6194 0.7878 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 -0.8223 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0536 0.6951 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.2394 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 -0.1390 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 -1.4757 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 0.7570 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 3.0206 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4764 -1.4237 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 0.1561 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1301 -0.3161 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9338 1.2688 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5363 0.7703 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6959 -0.8185 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7113 0.6824 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9190 -0.8860 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 -0.2497 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 -1.8600 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 1.8407 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5422 0.2817 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 1.2354 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3540 -0.3482 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1730 1.2179 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7354 1.1509 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7691 -1.7140 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8157 -3.1466 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 3.9741 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5219 2.7412 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 3.1320 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 16 2 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-amino-5-heptylthiophene-3-carboxylate
4.2 InChl
InChI=1S/C13H21NO2S/c1-3-4-5-6-7-8-10-9-11(12(14)17-10)13(15)16-2/h9H,3-8,14H2,1-2H3
4.3 InChlKey
HUFNXSPJUAHQHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC1=CC(=C(S1)N)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
