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
-3.4523 3.0089 0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 0.6930 0.4824 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 0.0949 -0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5355 0.0393 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 -0.8608 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 -0.4196 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 1.5220 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 -0.3945 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 -0.3640 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 -2.2114 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9801 1.8830 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0014 -1.7206 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 0.1309 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 -2.6374 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5114 0.6052 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 0.6312 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 0.5607 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 -1.1091 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 1.7957 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 2.0281 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 -1.3622 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 0.3070 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 -2.9534 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5317 0.6195 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 1.0223 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9056 0.8059 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3352 -0.8695 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 -2.0455 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 -3.6927 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 -0.0577 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3929 1.6109 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5571 0.9740 0.4221 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7925 -0.3663 1.2931 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3742 1.3105 1.6977 H 1 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 12 2 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
M ISO 3 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(3,3,3-trideuteriopropylamino)ethyl]-1,3-dihydroindol-2-one
4.2 InChl
InChI=1S/C13H18N2O/c1-2-7-14-8-6-10-4-3-5-12-11(10)9-13(16)15-12/h3-5,14H,2,6-9H2,1H3,(H,15,16)/i1D3
4.3 InChlKey
VKDWFHAQOZYATG-FIBGUPNXSA-N
4.4 Canonical SMILES
CCCNCCC1=C2CC(=O)NC2=CC=C1
4.5 lsomeric SMILES
[2H]C([2H])([2H])CCNCCC1=C2CC(=O)NC2=CC=C1
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
