3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
4.8832 0.5520 0.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 2.6181 0.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 0.7455 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2457 -2.1188 0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8005 3.6219 -0.4443 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -0.6596 0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0225 -1.3355 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -1.6041 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6599 -0.8991 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3676 -0.7032 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -0.1700 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -2.1179 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 -0.6382 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 1.1770 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3557 -2.8118 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9294 -3.0927 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 -0.9459 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 2.2956 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 1.4277 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3201 4.6591 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7150 -1.0824 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 -0.7384 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 -2.2909 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8728 -1.5274 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5816 -0.7680 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 0.3014 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 1.1716 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 1.2421 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 1.3380 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1363 -3.5565 0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 -4.0329 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 -0.7704 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -2.8762 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4785 2.1529 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 2.2105 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8001 3.7472 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5047 5.6420 0.0128 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8361 4.6246 1.4224 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2415 4.5717 0.6241 H 1 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
M ISO 3 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[[3-[2-(trideuteriomethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
4.2 InChl
InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1/i1D3
4.3 InChlKey
QGGCHSMZXKNGCK-JHFOHIRNSA-N
4.4 Canonical SMILES
CNCCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
4.5 lsomeric SMILES
[2H]C([2H])([2H])NCCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3
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
