3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
0.6742 -1.0205 0.0600 N 0 0 2 0 0 0 0 0 0 0 0 0
4.6835 1.4021 0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4892 0.3683 0.4093 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0372 -1.0325 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0997 0.3517 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8224 -1.8597 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3722 1.4843 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5289 -1.3897 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 -0.5183 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5283 -0.8952 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9334 0.6499 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6128 -0.0873 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 1.4576 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8576 1.0893 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 0.4810 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5074 -1.4456 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 -1.0441 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 1.1045 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 0.5586 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8710 -2.0564 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 -2.8207 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 2.4575 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 1.4265 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7852 -2.4354 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 -1.3450 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1448 0.5318 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 1.3952 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3458 -1.8083 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 0.9448 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2663 -0.3742 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 2.3724 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7020 1.7181 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-1-benzylpyrrolidin-3-yl]methanamine
4.2 InChl
InChI=1S/C12H18N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10,13H2/t12-/m0/s1
4.3 InChlKey
SUAKIVNGQVUKJA-LBPRGKRZSA-N
4.4 Canonical SMILES
C1CN(CC1CN)CC2=CC=CC=C2
4.5 lsomeric SMILES
C1CN(C[C@@H]1CN)CC2=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
