3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
5.1887 -1.0025 1.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8696 0.8922 0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 -0.1350 1.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2747 -0.0072 0.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1215 -0.1027 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 -0.4939 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 1.4467 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 0.3992 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 1.4619 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3512 -0.7198 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 1.3758 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6736 -0.9097 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3638 -1.3409 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 2.3818 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8699 -2.2898 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 -0.6500 2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1548 1.6907 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 -0.2506 -2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9976 0.1540 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4626 -1.8921 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 3.7029 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 -3.0108 -2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5357 -1.2012 2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 3.0117 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3237 -0.9715 -3.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5484 -1.8222 2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 4.0178 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1274 -2.3516 -3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5514 -1.3832 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 -0.6744 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 -1.0349 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 -1.5587 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4334 -0.3329 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 2.1608 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 1.8045 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 2.2521 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -1.3703 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7660 2.1709 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2732 -2.8517 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6781 -0.1589 2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 0.9304 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 0.8179 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 -2.3651 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 4.4851 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 -4.0872 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 -1.1427 4.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 3.2553 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 -0.4573 -4.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4057 -2.2479 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 5.0456 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -2.9128 -4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 -2.3206 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0688 -0.6176 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 -1.5437 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 29 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 31 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 2 0 0 0 0
8 19 1 0 0 0 0
9 36 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 21 1 0 0 0 0
14 38 1 0 0 0 0
15 22 1 0 0 0 0
15 39 1 0 0 0 0
16 23 2 0 0 0 0
16 40 1 0 0 0 0
17 24 2 0 0 0 0
17 41 1 0 0 0 0
18 25 2 0 0 0 0
18 42 1 0 0 0 0
20 26 2 0 0 0 0
20 43 1 0 0 0 0
21 27 2 0 0 0 0
21 44 1 0 0 0 0
22 28 2 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4S)-4-(tritylamino)cyclopentene-1-carboxylate
4.2 InChl
InChI=1S/C26H25NO2/c1-29-25(28)20-17-18-24(19-20)27-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-17,24,27H,18-19H2,1H3/t24-/m0/s1
4.3 InChlKey
AOYXUIVZWKSQGP-DEOSSOPVSA-N
4.4 Canonical SMILES
COC(=O)C1=CCC(C1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
4.5 lsomeric SMILES
COC(=O)C1=CC[C@@H](C1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)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
