3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-0.0074 -0.5855 -1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 -0.3537 0.5552 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.6482 -0.3460 0.5724 N 0 0 1 0 0 0 0 0 0 0 0 0
2.4290 -0.2311 -0.2444 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4294 -0.2414 -0.2419 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0983 1.2581 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 1.2528 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 -1.1055 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -1.0916 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 1.9440 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 1.9395 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 0.8232 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 0.8148 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -0.8944 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 -1.5897 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3747 -1.5933 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6373 -0.4568 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6460 -0.5032 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3982 1.4651 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 1.6432 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6787 1.6111 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 1.4913 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5366 -2.1694 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 -0.8919 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 -0.8399 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 -2.1591 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 2.6892 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 2.4576 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 2.4776 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6984 2.6638 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2395 1.0226 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9219 0.7158 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9304 0.6749 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 1.0316 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6467 -1.7152 -0.7524 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3146 -1.6068 0.8884 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8045 -2.4603 0.6221 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2965 -1.5976 0.9594 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6432 -1.7526 -0.6836 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -2.4504 0.7051 H 1 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
M ISO 6 35 2 36 2 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
1-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]-3-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]propan-2-one
4.2 InChl
InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+/i1D3,2D3
4.3 InChlKey
ZEBIACKKLGVLFZ-KSEWOWOTSA-N
4.4 Canonical SMILES
CN1CCCC1CC(=O)CC2CCCN2C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C([2H])([2H])[2H]
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
