3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 73 0 1 0 0 0 0 0999 V2000
-1.4479 -0.6052 1.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -4.7386 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 2.1247 -1.7056 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 3.2351 2.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 2.9127 0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2188 0.9106 -2.2764 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 -2.4911 -0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 -0.0683 -0.9385 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 0.1916 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 -3.5757 0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1646 1.3587 -0.4936 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 -1.2578 -0.6659 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0297 -0.3395 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 -2.5207 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -1.1764 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 -0.5391 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2268 -3.6809 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9176 1.2060 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 0.9908 1.4884 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3763 0.4880 1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 -4.6828 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 2.6022 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 2.4775 1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 0.6003 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4673 -5.4766 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1395 -4.1791 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5048 3.5004 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3995 2.3370 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 -0.4538 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 1.7588 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5284 -0.3496 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1159 1.8631 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 0.8089 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 4.6460 1.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9686 2.1227 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -1.5352 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5078 0.6013 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 -0.8175 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4661 -2.8129 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7755 -3.2956 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0297 -1.2371 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 -0.9342 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 0.2268 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 0.8870 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6209 -2.7023 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5284 0.6341 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 1.0290 2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 -0.5629 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 -5.3461 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6384 3.1165 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 -6.3272 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 -5.8650 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 -4.8505 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7373 -5.0145 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -3.6032 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 -3.5267 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7287 3.0244 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4310 3.7170 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0413 4.4541 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7181 1.8188 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6760 1.7055 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9626 3.2730 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 -1.3595 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0462 2.5852 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6627 -1.1736 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6782 2.7898 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 5.0299 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 5.1284 2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 4.8685 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6543 2.0309 -3.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5843 2.2660 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3232 2.9842 -2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 23 1 0 0 0 0
4 34 1 0 0 0 0
5 23 2 0 0 0 0
6 33 1 0 0 0 0
6 35 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 43 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
10 45 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
30 64 1 0 0 0 0
31 33 2 0 0 0 0
31 65 1 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[[(2S)-1,4-bis(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
4.2 InChl
InChI=1S/C24H37N5O6/c1-15(2)25-23(32)28-11-12-29(24(33)26-16(3)4)20(14-28)21(30)27-19(22(31)35-6)13-17-7-9-18(34-5)10-8-17/h7-10,15-16,19-20H,11-14H2,1-6H3,(H,25,32)(H,26,33)(H,27,30)/t19-,20-/m0/s1
4.3 InChlKey
OOBVNQPTCTYUGK-PMACEKPBSA-N
4.4 Canonical SMILES
CC(C)NC(=O)N1CCN([C@@H](C1)C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)OC)C(=O)NC(C)C
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
