3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-2.2553 -2.2128 -0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 -0.6984 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 -1.7949 -0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7826 2.8539 0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8633 -0.1146 0.7016 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 1.7097 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 0.8850 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 1.3488 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 1.6268 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 2.9135 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 1.0099 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 -0.4252 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 1.1216 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 -0.9436 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9008 -0.1802 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1567 -1.4287 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 -2.4056 1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9640 -3.2651 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3902 2.1849 -1.7502 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9119 0.5013 -1.8013 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0925 3.8074 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 0.7890 -0.6904 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3923 1.8582 0.5298 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2532 3.6021 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0430 -1.0300 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 1.7250 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 0.0727 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6587 -0.0339 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 -2.2309 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8252 -3.4272 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 -2.2862 2.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2624 -4.2117 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5266 -3.1345 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8907 -3.3025 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 16 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
M ISO 4 19 2 20 2 22 2 23 2
4. 国际命名与标识
4.1 IUPAC Name
N-[1,1,2,2-tetradeuterio-2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)/i3D2,4D2
4.3 InChlKey
OMYMRCXOJJZYKE-KHORGVISSA-N
4.4 Canonical SMILES
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O
4.5 lsomeric SMILES
[2H]C([2H])(C1=CNC2=CC(=C(C=C21)OC)O)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
