3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-1.4006 3.7163 1.4525 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0180 -1.0501 1.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 -2.0457 2.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 -3.1938 -1.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6706 -4.0286 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 -1.8856 0.6226 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 0.4455 -1.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1841 -0.0726 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 -0.8378 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7552 1.2445 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -0.0466 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0106 1.2309 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 -0.7877 2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -2.1160 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 2.3552 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 -0.5370 -2.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7065 2.3324 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3824 -1.5203 1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 -2.5372 0.7932 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5947 -0.5026 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6515 -2.6098 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 3.4647 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 -1.8283 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 3.4532 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1319 0.8430 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 1.4153 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 -0.7170 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 -1.6958 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3926 1.6314 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6666 -3.3266 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2715 2.7420 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 2.9601 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 3.5047 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0163 0.1162 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 -0.1670 2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 -1.7353 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 -2.7210 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 2.3701 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 0.0551 -3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 2.3393 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 -2.0432 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 -1.0061 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1864 -3.2583 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 -3.6100 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 4.3488 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 -2.2339 -3.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 4.3287 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 -1.5354 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7886 -1.5853 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6716 0.5746 -2.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0437 1.2238 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6086 3.1668 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 4.5387 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 -3.7157 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 28 2 0 0 0 0
4 30 1 0 0 0 0
4 54 1 0 0 0 0
5 30 2 0 0 0 0
6 19 1 0 0 0 0
6 28 1 0 0 0 0
6 48 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 50 1 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 34 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 35 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
17 24 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 30 1 0 0 0 0
19 43 1 0 0 0 0
20 25 1 0 0 0 0
20 27 2 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
27 49 1 0 0 0 0
29 32 2 0 0 0 0
29 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C26H21FN2O4/c27-16-9-10-23-21(12-16)15(13-28-23)11-24(25(30)31)29-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)/t24-/m0/s1
4.3 InChlKey
GIFXTRKMFUWKHR-DEOSSOPVSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CNC5=C4C=C(C=C5)F)C(=O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)F)C(=O)O
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
