3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-5.8102 -0.0065 0.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7695 -2.0334 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -0.0997 -0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 1.8522 0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6034 -0.0725 0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5522 1.3841 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 -0.8158 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 2.1729 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9259 -0.0096 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 1.3590 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -0.8187 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 -0.3563 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0476 -0.5027 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5275 -0.3347 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0196 0.8130 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3492 0.2488 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8420 0.4119 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8526 -1.7113 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4751 1.0543 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -2.5350 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7095 -0.0536 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 1.3763 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 1.9284 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 -0.8908 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 -1.8504 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7293 3.1335 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4504 2.3785 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2287 -1.5836 -1.1546 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7093 -0.2727 -2.2349 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6914 -1.4073 1.2942 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8140 0.0198 1.8776 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3891 2.8266 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 1.3295 -1.0985 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1243 -0.0936 -1.6471 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2438 0.1888 2.3296 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7053 1.4982 1.2697 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8803 -1.6549 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 -2.2481 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 0.8492 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 2.0897 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9954 0.4035 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 -2.0484 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2746 -3.5281 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 -2.6634 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
M ISO 8 28 2 29 2 30 2 31 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-2-methyl-5-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]-1,5,6,7-tetrahydroindol-4-one
4.2 InChl
InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3/i6D2,7D2,8D2,9D2
4.3 InChlKey
KLPWJLBORRMFGK-COMRDEPKSA-N
4.4 Canonical SMILES
CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C
4.5 lsomeric SMILES
[2H]C1(C(OC(C(N1CC2CCC3=C(C2=O)C(=C(N3)C)CC)([2H])[2H])([2H])[2H])([2H])[2H])[2H]
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
