3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
4.0618 -0.7643 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 1.4889 -0.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 0.4479 0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7309 2.8736 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 -0.7546 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1967 -0.3861 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0095 -1.6087 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 0.2282 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9764 -0.9900 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3219 -0.6593 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 0.4736 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 1.6625 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0334 -0.7107 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 1.6661 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -0.7072 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 0.4812 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5337 0.4843 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 -0.8908 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8714 -2.3346 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3217 -1.3339 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0602 0.3108 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6574 -1.2919 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4005 -2.5913 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 -1.7974 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8042 1.2189 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1370 0.3800 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 -1.6845 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -0.0785 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8279 -1.5896 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9649 -0.1596 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 1.2950 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 -1.6670 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 2.5967 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9406 -1.6526 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2248 3.7234 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7316 2.9159 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7883 -0.5834 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9706 -0.2481 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 -2.4676 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5540 -2.6609 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 -2.9906 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-amino-4-(cyclohexylamino)benzoate
4.2 InChl
InChI=1S/C15H22N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h8-10,12,17H,2-7,16H2,1H3
4.3 InChlKey
UJHBVMHOBZBWMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)N
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
