3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-3.9575 -2.8148 -0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4387 -0.5042 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3094 -2.6781 0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 3.9382 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 2.6038 -0.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 -2.3088 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -0.7555 0.0706 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0967 -3.0057 -0.5224 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 0.8016 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 1.8089 -0.6667 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 -0.2973 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 -0.7092 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9077 1.2177 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9870 0.0844 2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 2.0081 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0888 1.5886 2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7064 -1.4666 0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5652 -2.2399 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -3.6178 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 -3.5806 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1100 -2.0167 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -0.3539 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 -3.1568 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 2.0096 -0.7343 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4586 2.8005 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 2.2267 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 -3.9701 -1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 2.8720 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 1.2727 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 2.5369 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 1.0279 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 0.5918 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5751 0.1328 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7842 -0.3066 2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 -0.5310 2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5207 4.7915 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 -0.7826 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3639 -1.7807 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5848 -0.5430 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9548 1.4947 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3504 1.5042 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5603 -0.1877 3.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -0.1853 2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 1.8586 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5472 3.0793 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 2.1242 3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1457 1.8790 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1247 -1.0554 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3358 -1.5700 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3472 -2.9710 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 -0.1335 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -4.3038 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -3.9933 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4266 -4.5959 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1463 -2.9792 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 0.8339 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 1.6955 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1507 2.8925 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 3.8320 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -3.8911 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 -5.0218 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4985 -3.5942 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 3.2089 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7879 1.8395 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 0.7560 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5853 -0.0431 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4226 -0.8350 3.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 -1.2337 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1023 5.5983 -2.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0099 5.2287 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2397 4.2318 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 28 1 0 0 0 0
4 36 1 0 0 0 0
5 28 2 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 51 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 22 1 0 0 0 0
9 24 1 0 0 0 0
9 56 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 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 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 35 2 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[[(2S)-4-acetyl-1-(cyclohexylcarbamoyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
4.2 InChl
InChI=1S/C26H35N5O5/c1-17(32)30-12-13-31(26(35)28-19-8-4-3-5-9-19)23(16-30)24(33)29-22(25(34)36-2)14-18-15-27-21-11-7-6-10-20(18)21/h6-7,10-11,15,19,22-23,27H,3-5,8-9,12-14,16H2,1-2H3,(H,28,35)(H,29,33)/t22-,23+/m1/s1
4.3 InChlKey
DAFAKWAOPYUVEQ-PKTZIBPZSA-N
4.4 Canonical SMILES
CC(=O)N1CCN([C@@H](C1)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)OC)C(=O)NC4CCCCC4
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
