3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-3.2311 -1.7571 -0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6241 -2.2802 0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7933 0.4139 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 -4.0154 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 3.1059 -1.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 -2.3614 0.5055 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 0.9059 -1.5287 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 2.5135 -0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 -1.4042 0.0677 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 -2.2058 0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4551 -1.4912 1.0341 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1987 -0.7079 -1.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5282 -0.2098 0.2299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9399 -1.8587 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6240 0.3687 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 3.8279 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 4.0829 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 4.0189 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 3.2676 2.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8147 3.2036 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 -2.8495 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 3.4829 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7974 -0.9763 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 -3.2571 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2817 -0.8272 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 -2.5233 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2510 2.2558 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -0.9294 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1559 -0.3962 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9331 -0.9869 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4445 0.0797 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2215 -0.5113 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 0.0221 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4516 -3.2866 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3602 -1.3247 2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 -1.1412 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7771 0.4932 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 -1.9190 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 -0.8395 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3575 1.1625 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 -0.0662 -3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 4.5582 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 5.1491 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 3.8583 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 3.7458 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 5.0813 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2772 2.2017 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 3.5478 3.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 3.4414 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 2.1367 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 4.5167 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 2.8325 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2118 -0.5920 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5483 -0.3885 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -4.0831 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9180 -3.6896 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6135 0.2859 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 1.7249 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5218 -3.0998 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 0.2376 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5008 -1.3383 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -3.2448 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 -2.1426 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9910 0.5900 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 -0.3505 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3654 -1.3831 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0342 0.4920 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6357 -0.5531 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9804 0.3925 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 59 1 0 0 0 0
3 13 1 0 0 0 0
3 64 1 0 0 0 0
4 21 2 0 0 0 0
5 27 2 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
7 57 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
14 21 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 32 2 0 0 0 0
30 66 1 0 0 0 0
31 33 2 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexyl-3-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]urea
4.2 InChl
InChI=1S/C24H36N4O5/c29-21(28-13-11-27(12-14-28)18-9-5-2-6-10-18)15-19-22(30)23(31)20(33-19)16-25-24(32)26-17-7-3-1-4-8-17/h2,5-6,9-10,17,19-20,22-23,30-31H,1,3-4,7-8,11-16H2,(H2,25,26,32)/t19-,20+,22-,23+/m0/s1
4.3 InChlKey
LZCBKIXDCFMNSW-PABCKOPISA-N
4.4 Canonical SMILES
C1CCC(CC1)NC(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)CC(=O)N3CCN(CC3)C4=CC=CC=C4)O)O
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
