3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
2.8727 -1.1403 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 0.3914 -0.0943 N 0 0 2 0 0 0 0 0 0 0 0 0
5.3360 0.1717 0.5236 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7780 0.9177 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 0.2848 0.2589 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4700 -1.0736 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 -1.6633 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6153 0.9793 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 0.7592 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 0.5024 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5203 -0.6383 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6136 1.2066 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7642 -1.0812 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8574 0.7638 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4326 -0.3801 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 2.0064 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 0.6990 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 0.5420 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5523 -1.3848 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4314 -1.5143 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5290 -1.4609 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 -2.7500 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 0.7666 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 2.0738 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 1.8509 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4088 0.4809 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2735 -0.8451 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 0.4189 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -1.1875 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 2.0978 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2136 -1.9699 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3778 1.3094 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4013 -0.7245 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 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 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-4-benzylmorpholin-2-yl]methanamine
4.2 InChl
InChI=1S/C12H18N2O/c13-8-12-10-14(6-7-15-12)9-11-4-2-1-3-5-11/h1-5,12H,6-10,13H2/t12-/m0/s1
4.3 InChlKey
CKZVBXBEDDAEFE-LBPRGKRZSA-N
4.4 Canonical SMILES
C1COC(CN1CC2=CC=CC=C2)CN
4.5 lsomeric SMILES
C1CO[C@H](CN1CC2=CC=CC=C2)CN
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
