3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-2.9224 -0.7243 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 0.9519 -0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 0.3720 0.2793 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.5292 1.1361 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 0.6784 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5759 -1.0671 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 -1.4835 -0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8099 0.7930 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9836 1.4040 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0958 -2.9567 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1289 0.4587 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7376 -0.7705 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 1.3786 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9597 -1.0799 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 1.0693 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5729 -0.1600 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7759 0.9920 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 2.2066 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 0.8568 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7880 -1.3011 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2869 -1.6609 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -1.3106 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7598 0.3754 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 1.8827 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 1.1793 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 2.4866 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 -3.1640 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 -3.5950 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 -3.2367 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -1.4921 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2776 2.3390 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 1.4277 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4355 -2.0355 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4414 1.7853 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5247 -0.4005 -1.1996 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 9 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 11 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 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 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
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 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 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,6R)-4-benzyl-6-methylmorpholin-2-yl]methanol
4.2 InChl
InChI=1S/C13H19NO2/c1-11-7-14(9-13(10-15)16-11)8-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3/t11-,13-/m1/s1
4.3 InChlKey
VGPHTTKTZQGSHW-DGCLKSJQSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)CO)CC2=CC=CC=C2
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](O1)CO)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
