3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-2.9267 -0.6003 -0.2726 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 -1.1534 1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 0.8071 -1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1956 1.1050 0.8177 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 -0.1572 0.4087 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 -1.2762 -0.2244 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 0.8978 -0.4809 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 1.2077 1.0058 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4134 1.7784 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 1.2785 3.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 1.3139 2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -0.1788 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 0.9831 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2815 1.0675 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -1.2639 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2372 -1.0811 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 -0.2787 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 -2.5324 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8013 -0.6929 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7643 0.2379 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0505 -2.1922 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5343 0.6640 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 -3.6434 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5713 -3.4734 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3224 -2.6926 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0925 -1.2197 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6069 1.5634 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5940 0.7860 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4384 0.9521 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1482 -0.3102 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9119 1.0570 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1005 2.0545 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9448 2.2207 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7758 2.7718 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 1.8630 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 1.4710 2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3925 2.8743 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 0.2494 3.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 1.8896 4.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 2.3010 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6729 0.5510 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 1.7438 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 1.4717 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 0.7558 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4822 -2.7565 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0609 -2.0795 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 -4.6419 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2044 -4.3386 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 -2.8365 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7467 -3.0533 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2634 -3.2418 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2876 -2.2783 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4338 2.6274 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0692 0.2403 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5777 0.5370 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1719 -0.6752 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7530 1.7393 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9687 2.4839 -3.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4703 2.7795 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1700 3.7597 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
7 17 2 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
13 14 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 26 2 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 27 2 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
27 53 1 0 0 0 0
28 32 1 0 0 0 0
28 54 1 0 0 0 0
29 33 2 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C27H26N4O2S/c1-30-23-15-8-7-14-22(23)29-27(30)34-18-25(32)31-17-9-16-24(31)26(33)28-21-13-6-5-12-20(21)19-10-3-2-4-11-19/h2-8,10-15,24H,9,16-18H2,1H3,(H,28,33)/t24-/m0/s1
4.3 InChlKey
YSBGRVXJEMSEQY-DEOSSOPVSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2N=C1SCC(=O)N3CCCC3C(=O)NC4=CC=CC=C4C5=CC=CC=C5
4.5 lsomeric SMILES
CN1C2=CC=CC=C2N=C1SCC(=O)N3CCC[C@H]3C(=O)NC4=CC=CC=C4C5=CC=CC=C5
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
