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
1.6849 -0.2248 1.2138 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5256 -1.6120 -0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 3.1746 0.8650 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 0.3925 -0.4982 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6194 1.8205 -0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5023 0.8935 -1.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9650 2.3055 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 0.0756 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 -0.5056 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 0.6598 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 -0.8068 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 -2.6155 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 0.3613 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 -1.1051 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 -0.5210 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 -2.2925 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 2.6048 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 1.0751 -2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 0.5881 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3539 2.9151 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 1.5204 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 1.3459 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 -1.2736 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 -1.7452 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 3.5205 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 2.6277 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9594 -3.5772 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2563 -2.6654 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5863 0.8152 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8252 -1.7931 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8833 -0.7537 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 -1.3682 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3296 -2.3009 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 -3.0834 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 7 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S)-2-(aminomethyl)-N-ethyl-1-phenylcyclopropane-1-carboxamide
4.2 InChl
InChI=1S/C13H18N2O/c1-2-15-12(16)13(8-11(13)9-14)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3,(H,15,16)/t11-,13+/m1/s1
4.3 InChlKey
UVKUMJGXPDEXSQ-YPMHNXCESA-N
4.4 Canonical SMILES
CCNC(=O)C1(CC1CN)C2=CC=CC=C2
4.5 lsomeric SMILES
CCNC(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2
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
