3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
1.7627 -1.4143 0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 1.5752 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8238 -3.7027 -0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 -3.4894 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2839 -0.3576 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8298 -1.6382 -1.9643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4571 -1.5915 0.8979 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 -0.3850 0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 -0.9472 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8779 -1.8478 0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6695 -2.3301 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7234 0.3485 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 -0.1354 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6509 -0.0061 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1634 0.0178 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 -2.0281 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 1.3210 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8653 1.3357 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -2.2657 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2285 0.2320 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 -2.3477 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3935 -0.3161 -2.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 -0.2648 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 2.3522 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 2.3850 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4128 2.2781 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 0.7232 -3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5348 0.7929 3.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 2.0445 -3.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2444 2.1052 2.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3107 1.6785 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1148 3.7452 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0510 2.1326 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7968 -2.2419 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 -1.3771 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -3.4074 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 -2.1418 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 0.2049 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 1.4226 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 0.1126 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 0.3654 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -2.6797 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8686 -2.6410 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4661 -1.3344 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 -1.2762 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 3.3771 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 3.4033 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 0.5092 -4.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 0.6006 4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 2.8372 -3.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 2.9125 3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1469 2.3530 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7675 0.7217 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7525 1.5228 -1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0259 4.3520 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4324 4.1646 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6124 3.8474 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8395 2.8825 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3088 2.2791 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5321 1.1682 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 -4.0495 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 61 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 34 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 22 2 0 0 0 0
15 18 1 0 0 0 0
15 23 2 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 25 2 0 0 0 0
22 27 1 0 0 0 0
22 44 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
24 29 1 0 0 0 0
24 46 1 0 0 0 0
25 30 1 0 0 0 0
25 47 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 33 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
4.2 InChl
InChI=1S/C25H28N2O6/c1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,28,29)/t21-/m1/s1
4.3 InChlKey
ZVHNNCSUTNWKFC-OAQYLSRUSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCN(C[C@@H]1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
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
