3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.8969 -0.5347 -1.2085 S 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 0.1404 -2.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6402 -1.7825 -1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 2.5174 -0.7915 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.4894 -2.6914 1.3692 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 1.3140 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3867 1.8352 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 3.3245 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8755 3.5888 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 0.1823 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 -0.9940 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0431 2.3844 -1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 -1.5723 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2560 -1.7036 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2069 -2.6351 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9503 -1.2927 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 -2.0849 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0934 -3.4354 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4606 -1.7959 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 -3.1393 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 -0.8084 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 0.6198 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5758 0.1603 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5835 1.9902 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2445 1.0708 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 2.9009 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0830 2.4411 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3128 0.9726 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 1.7061 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4496 1.3253 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 3.5952 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8090 3.9065 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7988 3.5254 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8235 4.5815 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 0.5413 -1.5103 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6758 -0.1685 -1.5865 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9552 1.6214 -2.3140 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2831 3.3240 -2.0443 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8884 2.1212 -0.8882 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2963 -1.5980 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8860 -0.4703 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -3.3651 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0014 -2.7373 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 -1.4159 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 -4.2562 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9764 -3.7487 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -1.1840 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8647 0.1615 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7103 -0.9025 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 2.3701 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8898 0.7131 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1255 3.9679 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6032 3.1501 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
M ISO 5 35 2 36 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(benzenesulfonyl)ethyl]-3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indole
4.2 InChl
InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1/i1D3,15D2
4.3 InChlKey
PWVXXGRKLHYWKM-YNJNQQSMSA-N
4.4 Canonical SMILES
CN1CCCC1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CCC[C@@H]1C([2H])([2H])C2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
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
