3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-2.9053 1.0933 -0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 0.5114 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1983 -1.6475 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 0.0991 -0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 -0.6089 0.6326 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6445 -0.2896 0.2093 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4474 -0.7660 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 1.5321 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7928 1.9156 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -1.0800 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 0.0353 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 -0.4446 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 -0.8947 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 1.2515 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3110 -0.7069 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 -0.3936 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 -1.8086 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -0.6986 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7405 1.7104 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2955 2.1360 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 1.8181 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 2.9566 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7433 -2.1455 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1343 -0.9684 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 -1.8982 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 -1.0418 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3689 -0.4720 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 1.8126 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 0.9672 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 1.9443 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 -0.1442 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3450 -0.8405 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 -1.7103 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8807 -1.1049 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 0.3773 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 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
tert-butyl (2S)-2-(aminomethyl)morpholine-4-carboxylate
4.2 InChl
InChI=1S/C10H20N2O3/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12/h8H,4-7,11H2,1-3H3/t8-/m0/s1
4.3 InChlKey
MTMBHUYOIZWQAJ-QMMMGPOBSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCOC(C1)CN
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCO[C@H](C1)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
