3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-4.4191 -1.2941 0.5313 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0615 -1.9428 0.5723 O 0 5 0 0 0 0 0 0 0 0 0 0
0.8189 0.3491 -2.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 2.7856 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7778 -2.5989 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1079 -0.8745 1.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8813 -0.6718 0.0918 N 0 3 1 0 0 0 0 0 0 0 0 0
1.0721 -0.7253 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 1.7252 0.5713 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 -0.2126 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6470 0.3058 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 0.1111 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7105 0.6890 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3453 -0.6204 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 -1.2133 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8135 -0.9661 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 0.0286 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 0.4812 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 -0.4721 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 1.8391 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 -0.0674 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 1.2906 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5779 2.2438 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 -1.2248 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6914 -2.2339 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 3.2689 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 0.7208 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8730 1.1828 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5687 -0.1717 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -0.7968 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5380 0.8140 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6650 1.7790 2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0635 0.2913 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1448 0.3860 -1.7135 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7434 -1.3485 -1.8844 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4878 -2.1639 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 -1.4297 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4461 -0.2200 -0.9312 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0395 -1.9418 -0.9803 H 1 0 0 0 0 0 0 0 0 0 0 0
7.1183 -1.0033 -2.4727 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6348 -0.9277 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 -1.5258 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 3.3042 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 -0.2193 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 -1.4297 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -3.2543 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2530 -2.0481 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3896 -2.1797 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 2.7168 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5310 1.0737 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1779 3.7707 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 2.4520 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 3.9930 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
3 17 2 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 41 1 0 0 0 0
9 22 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 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
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
M CHG 2 2 -1 7 1
M ISO 5 34 2 35 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-oxido-1-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-1-ium-2-yl]methyl]benzamide
4.2 InChl
InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)/i1D3,4D2
4.3 InChlKey
LLIKIPAUZJTRGB-SGEUAGPISA-N
4.4 Canonical SMILES
CC[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-]
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-]
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
