3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-4.6278 1.0085 -0.2801 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 1.2354 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 -2.2519 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2392 2.3855 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 0.3387 -1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1248 0.6944 0.3195 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4038 0.4344 0.7328 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5024 -2.0173 0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 0.1470 0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8676 -1.1773 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3422 -1.5616 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0130 -0.4520 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6939 1.0555 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4026 1.7641 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8318 2.2614 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 0.5759 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7710 -0.1102 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 0.0225 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9403 0.6479 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -1.4939 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 -1.3611 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0869 -2.1192 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2829 0.9595 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5536 1.7715 1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 -2.7576 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 -0.0766 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5573 -1.0826 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2446 -1.9497 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 -2.5389 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7488 -1.6132 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 -0.7379 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0268 -0.2794 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6472 2.0071 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 1.2822 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7375 2.6126 -0.4362 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2245 1.4452 -1.6661 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1103 -0.1262 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9685 3.1617 -1.1052 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5630 1.5255 -0.8447 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0680 2.5264 0.5403 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8623 1.7250 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 -3.1984 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5160 1.3612 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4827 -0.0778 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3795 2.8208 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3311 1.3875 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 1.7338 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 -3.0233 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 -1.5198 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6701 -3.3739 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 -1.9370 -1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 -3.3806 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 21 1 0 0 0 0
8 48 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 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
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
M ISO 5 35 2 36 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
4-amino-5-ethylsulfonyl-2-methoxy-N-[[1-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-2-yl]methyl]benzamide
4.2 InChl
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)/i1D3,4D2
4.3 InChlKey
NTJOBXMMWNYJFB-SGEUAGPISA-N
4.4 Canonical SMILES
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
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
