3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
-5.6363 -0.5261 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 1.1126 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 -2.4182 -1.7126 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 -3.1493 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 -1.3829 1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4784 -0.4579 -1.6151 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 2.2917 0.2317 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 -1.0643 -0.7345 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 4.1046 1.5169 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8581 0.6488 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3635 0.8275 -0.1713 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1226 1.1932 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 -0.8293 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3632 0.9564 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3093 -1.0280 -2.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 0.3165 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6861 3.3420 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3765 2.7977 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 -1.2318 -1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 4.4623 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 1.9706 2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 3.4062 -2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6999 -1.7790 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8466 -1.2493 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 5.7302 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 -1.8206 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 4.6760 -2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 5.8187 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1811 -1.7620 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 1.4442 3.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 1.6990 3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5298 -2.4203 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8285 -0.2867 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4013 -1.7468 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 -3.9968 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0152 0.6462 4.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3707 0.9010 4.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 -2.7782 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 -0.7300 -2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 0.3746 4.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -5.4116 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 -3.4884 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 -3.9547 2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1524 -2.7627 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3384 -0.7144 -1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 -1.7307 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 1.1899 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 0.2980 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 2.2673 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2663 0.6842 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 -1.4351 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 -1.2069 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 1.3028 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 1.5308 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 -2.0941 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2087 -0.5243 -3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 2.5435 -2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 -1.2829 -2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 -2.8094 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9332 6.6240 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1909 4.7755 -3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2418 6.7921 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 1.6452 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 2.1112 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0563 -3.2756 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8690 -2.1064 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4511 -2.8127 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0193 0.5792 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4124 0.1086 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7854 -0.7693 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3642 -0.9565 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8836 -2.6152 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4479 -2.0544 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 0.2350 5.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 0.6914 4.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 -3.5930 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5167 0.0641 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 -0.2470 5.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 -6.1229 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 -5.4349 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7819 -5.7595 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -4.2495 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -3.2726 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 -2.5895 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 -4.7823 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 -3.0483 2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 -4.0527 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6161 -3.5552 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9469 0.0878 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0052 -1.7192 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 26 1 0 0 0 0
4 35 1 0 0 0 0
5 26 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
8 26 1 0 0 0 0
9 18 2 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 47 1 0 0 0 0
11 16 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
20 25 2 0 0 0 0
21 30 2 0 0 0 0
21 31 1 0 0 0 0
22 27 1 0 0 0 0
22 57 1 0 0 0 0
23 29 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
27 28 2 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
29 38 2 0 0 0 0
29 39 1 0 0 0 0
30 36 1 0 0 0 0
30 63 1 0 0 0 0
31 37 2 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 41 1 0 0 0 0
35 42 1 0 0 0 0
35 43 1 0 0 0 0
36 40 2 0 0 0 0
36 74 1 0 0 0 0
37 40 1 0 0 0 0
37 75 1 0 0 0 0
38 44 1 0 0 0 0
38 76 1 0 0 0 0
39 45 2 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
43 87 1 0 0 0 0
44 46 2 0 0 0 0
44 88 1 0 0 0 0
45 46 1 0 0 0 0
45 89 1 0 0 0 0
46 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C37H44N4O5/c1-36(2,3)45-34(43)39-23-21-27(22-24-39)31(33(42)40(35(44)46-37(4,5)6)25-26-15-9-7-10-16-26)41-30-20-14-13-19-29(30)38-32(41)28-17-11-8-12-18-28/h7-20,27,31H,21-25H2,1-6H3
4.3 InChlKey
LKHZAVZTSCFUTQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(C(=O)N(CC2=CC=CC=C2)C(=O)OC(C)(C)C)N3C4=CC=CC=C4N=C3C5=CC=CC=C5
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
