3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-3.0901 1.3630 1.0918 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 -1.5631 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3867 0.3419 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2633 3.7698 -0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 1.5485 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 1.3526 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2958 -0.6586 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 0.6601 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 2.5852 0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0917 -1.9030 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 -0.6155 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2014 2.3894 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8620 -0.2708 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -0.5606 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2070 -1.2553 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -1.8349 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 -2.5295 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5052 -2.8192 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 1.8464 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9986 2.3764 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 0.5044 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 1.0957 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6960 -0.2500 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2594 -0.9608 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 1.3582 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 1.1303 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 2.8092 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 -2.3980 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 -2.6241 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6159 -0.3889 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -1.0660 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3328 2.0165 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 3.3575 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 4.5673 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 4.0302 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8616 0.1868 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8275 -1.0476 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5332 -2.0614 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5174 -3.2957 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3663 -3.8114 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-amine
4.2 InChl
InChI=1S/C14H22N2OS/c15-13(6-7-16-8-10-17-11-9-16)12-18-14-4-2-1-3-5-14/h1-5,13H,6-12,15H2/t13-/m1/s1
4.3 InChlKey
XVHVBUNXLXLXKG-CYBMUJFWSA-N
4.4 Canonical SMILES
C1COCCN1CCC(CSC2=CC=CC=C2)N
4.5 lsomeric SMILES
C1COCCN1CC[C@H](CSC2=CC=CC=C2)N
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
