3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
-1.7891 0.3232 -0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 0.3656 1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 0.5696 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0355 0.6961 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6737 -0.6543 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1866 1.4853 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6042 -0.9096 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9668 0.4666 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 0.4159 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 0.1649 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 1.1275 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 -1.2723 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 -1.1141 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3783 1.2856 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2632 -0.1515 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 2.2904 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 -2.5991 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7080 2.8785 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2502 2.8235 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 -3.2664 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9995 -3.2107 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 3.9999 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 3.9448 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 -4.5455 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 -4.4896 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1999 4.5330 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 -5.1571 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6756 1.1710 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2697 -0.5857 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9473 -1.4628 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8575 2.3377 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8352 1.8686 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4916 -1.4743 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0890 -1.4971 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6786 0.5281 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0439 0.6553 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 0.5550 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 -1.9813 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 2.2785 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3169 -0.2750 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 2.4756 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 2.3773 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -2.8040 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 -2.7044 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 4.4579 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5922 4.3600 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 -5.0652 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -4.9660 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8335 5.4061 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4898 -6.1530 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 26 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 2 0 0 0 0
24 47 1 0 0 0 0
25 27 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
4. 国际命名与标识
4.1 IUPAC Name
(3,5-diphenylphenyl) N-cyclopentylcarbamate
4.2 InChl
InChI=1S/C24H23NO2/c26-24(25-22-13-7-8-14-22)27-23-16-20(18-9-3-1-4-10-18)15-21(17-23)19-11-5-2-6-12-19/h1-6,9-12,15-17,22H,7-8,13-14H2,(H,25,26)
4.3 InChlKey
YNYOWRRXJIPCGX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)NC(=O)OC2=CC(=CC(=C2)C3=CC=CC=C3)C4=CC=CC=C4
4.5 lsomeric SMILES
-
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
