3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
-0.9925 3.3084 1.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 -1.5535 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4255 -0.1566 1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 1.6030 0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 -0.0933 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0504 2.8031 -1.6816 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3235 0.6310 -0.8140 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9080 -2.6481 -0.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2891 0.5002 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4045 1.8664 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 0.1658 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1900 0.5891 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1265 2.0521 -0.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0668 2.3849 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 2.4023 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6834 2.0269 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6534 -0.9353 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9467 2.3213 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 2.0151 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3875 -1.1043 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0915 -1.6565 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4265 -2.6570 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4825 -1.9534 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1996 -2.4809 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 -0.3425 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9113 -2.3702 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 -3.9033 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6995 -2.8146 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 -0.3681 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 0.7341 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0167 2.5709 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1344 2.3616 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 -0.7113 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 0.9987 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0897 0.8642 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -0.0855 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1601 0.9807 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4534 3.4759 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 1.8824 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6434 0.9622 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 2.5899 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 3.3788 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 1.7336 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 2.5527 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0659 3.8002 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2709 2.6066 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0955 2.2798 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1241 -0.5754 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5745 -1.5908 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9322 0.3465 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0670 -2.0995 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5563 -3.0493 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1236 -1.6465 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3760 -1.9904 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4392 -3.2869 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6619 -4.7953 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1789 -4.0842 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7208 -3.7734 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9890 -2.0894 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9091 -3.7992 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 -2.7307 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 25 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 44 1 0 0 0 0
6 45 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
7 50 1 0 0 0 0
8 23 2 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(5S)-5-amino-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
4.2 InChl
InChI=1S/C20H33N5O3/c1-20(2,3)28-19(27)23-9-5-4-6-17(21)18(26)25-14-12-24(13-15-25)16-7-10-22-11-8-16/h7-8,10-11,17H,4-6,9,12-15,21H2,1-3H3,(H,23,27)/t17-/m0/s1
4.3 InChlKey
QUIKTEVVVMAOHF-KRWDZBQOSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCCCC(C(=O)N1CCN(CC1)C2=CC=NC=C2)N
4.5 lsomeric SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C2=CC=NC=C2)N
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
