3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.1557 0.4986 1.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 1.0882 3.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 2.2415 -2.2784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5990 3.3043 -0.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3242 1.1392 0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1179 -0.2010 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5544 0.7768 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 -1.4710 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 0.1354 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1856 -1.2438 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8632 0.2560 2.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 0.9274 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9042 2.1103 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -2.7164 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 -0.1110 -1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 0.8322 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 -2.2654 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 -1.4808 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 2.8121 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 -3.7455 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 2.1795 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 -3.5220 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 0.9230 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -2.4847 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 2.2831 -1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 1.5906 1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 -3.8567 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9485 -0.3631 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -0.5127 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 1.1793 2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9909 0.6056 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8853 2.6014 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -2.8946 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7244 -0.2383 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 0.2208 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 0.3571 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -2.1088 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 -1.3997 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 -1.8525 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5636 3.8598 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -4.7320 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6183 2.7461 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5390 -4.3386 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8577 -2.1281 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 -2.5731 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 0.7703 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 1.8874 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9596 2.4505 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6813 -4.2549 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3991 -4.5589 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -3.8104 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 3.1179 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 23 2 0 0 0 0
3 25 1 0 0 0 0
3 52 1 0 0 0 0
4 25 2 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
4.2 InChl
InChI=1S/C22H25NO4/c1-3-4-13-20(21(24)25)23(2)22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,25)/t20-/m1/s1
4.3 InChlKey
RZZXDYZWHUAOEK-HXUWFJFHSA-N
4.4 Canonical SMILES
CCCCC(C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CCCC[C@H](C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
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
