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
-4.9020 0.8183 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8675 2.8367 -0.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6623 0.8884 -0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0760 -2.2720 -0.7614 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 3.4478 0.4588 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 -0.5034 -0.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1578 -1.2422 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7870 -1.5757 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 -0.9879 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 -0.4707 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 -0.3247 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 -2.2072 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 -0.6670 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 0.9992 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5617 -2.7854 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -3.1253 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 -1.1388 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 2.1547 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8050 1.6371 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 4.5181 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 -0.9187 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 -2.1769 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 -0.6640 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0051 -1.2575 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 -0.5415 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 0.2750 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 1.2656 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 1.1655 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1165 1.0116 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 -3.4852 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8847 -4.0669 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -1.0150 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5096 -3.0446 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 2.1549 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 1.9785 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 3.4361 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3151 5.4769 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 4.5778 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 4.3869 -1.3567 H 0 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
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[[3-[2-(methylamino)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
4.3 InChlKey
QGGCHSMZXKNGCK-LBPRGKRZSA-N
4.4 Canonical SMILES
CNCCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3
4.5 lsomeric SMILES
CNCCC1=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
