3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.4903 -1.0561 0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 -0.8890 2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3328 -3.7801 -0.7087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 -3.3044 -0.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 -1.4009 0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9937 1.6700 -0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 2.9190 -0.6226 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5529 -0.0377 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3077 -0.8253 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 1.2555 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4257 -0.0660 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7736 1.2107 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -0.7532 2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8523 -2.0955 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 2.3726 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -0.5809 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 2.2865 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 -2.6140 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 3.4563 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6315 -1.8644 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 3.4133 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 -1.5177 -0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5298 -0.5311 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 0.9051 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8658 -1.0968 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 -2.9390 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 1.6619 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 2.8909 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2450 1.3104 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 0.1808 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 -0.1194 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -1.6944 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7699 -2.6758 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1700 2.4114 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 -0.0136 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 2.2690 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 -3.6086 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 4.3444 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1538 -2.2889 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8021 4.2690 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 -1.3213 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 -0.7602 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 -0.6583 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 -1.5804 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2874 1.3923 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 3.7164 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6007 2.1457 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9730 1.0910 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0832 0.4375 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6411 -4.6833 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 25 2 0 0 0 0
3 26 1 0 0 0 0
3 50 1 0 0 0 0
4 26 2 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
5 44 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 27 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
4.2 InChl
InChI=1S/C22H21N3O4/c1-25-13-23-11-14(25)10-20(21(26)27)24-22(28)29-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,11,13,19-20H,10,12H2,1H3,(H,24,28)(H,26,27)/t20-/m0/s1
4.3 InChlKey
UEDYXEZHNPXCFB-FQEVSTJZSA-N
4.4 Canonical SMILES
CN1C=NC=C1CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
4.5 lsomeric SMILES
CN1C=NC=C1C[C@@H](C(=O)O)NC(=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
