3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.3647 -3.0242 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 -0.6753 -0.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 2.3716 0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 0.6100 0.7544 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 1.7941 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 0.6076 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2506 1.8767 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0845 0.9978 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 2.8619 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 1.8241 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -0.7653 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 0.0801 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 -1.6946 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 -1.2763 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 -0.5429 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8464 -1.6574 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 -3.3880 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3527 2.8101 -1.6324 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3960 1.0669 -1.7905 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6908 3.9263 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 1.9104 -0.5157 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2797 2.6565 0.6894 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8275 2.9357 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3433 -1.0367 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0244 0.4049 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 -2.0106 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7964 0.6082 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 -2.6145 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 -1.5010 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 -1.6887 1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0912 -4.4798 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7238 -3.1112 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 -2.9906 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
M ISO 4 18 2 19 2 21 2 22 2
4. 国际命名与标识
4.1 IUPAC Name
N-[1,1,2,2-tetradeuterio-2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/i5D2,6D2
4.3 InChlKey
DRLFMBDRBRZALE-NZLXMSDQSA-N
4.4 Canonical SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
4.5 lsomeric SMILES
[2H]C([2H])(C1=CNC2=C1C=C(C=C2)OC)C([2H])([2H])NC(=O)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
