3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-0.2322 -1.1854 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5217 -0.3102 -0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4422 0.4849 0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7061 1.7707 0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 -0.1013 0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 0.2380 0.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2402 0.6351 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -1.8683 -0.1996 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1665 -1.5518 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 0.8774 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 -3.3596 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5444 0.5534 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7720 0.2827 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3350 1.0246 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 1.2436 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7097 -0.8462 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6063 1.0498 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8141 0.5976 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2765 1.3494 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4745 -0.5747 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3995 0.9289 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5974 -0.9953 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0599 -0.2435 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 0.5310 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 1.7148 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 0.3661 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.5410 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 -1.9165 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 -2.0365 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 1.9695 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 0.5357 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -3.5694 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2929 -3.9372 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 -3.7130 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8708 1.9939 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2328 0.4237 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4016 1.2356 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8775 0.7888 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0781 2.1978 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4782 1.4999 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2845 -1.4110 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8473 -1.5627 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6931 -0.4698 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5400 2.1449 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 0.7351 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 2.2634 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1226 -1.1701 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7593 1.5139 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1114 -1.9084 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9341 -0.5711 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2R,6R)-2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate
4.2 InChl
InChI=1S/C18H27NO4/c1-14-10-19(17(20)23-18(2,3)4)11-16(22-14)13-21-12-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3/t14-,16-/m1/s1
4.3 InChlKey
AZVONLVQWNNDJK-GDBMZVCRSA-N
4.4 Canonical SMILES
CC1CN(CC(O1)COCC2=CC=CC=C2)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](O1)COCC2=CC=CC=C2)C(=O)OC(C)(C)C
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
