3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-0.1477 0.0027 1.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 0.1065 2.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2028 -1.7653 -1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3558 -1.5343 -1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 -0.1755 0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 0.1553 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 -1.0856 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 1.2650 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8735 -0.7220 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 0.7202 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 0.1651 2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4280 -2.4134 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 2.6340 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -1.6918 -1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 1.5474 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2686 1.1905 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 -0.2313 0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7676 -3.3902 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 3.4671 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 -3.0331 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 2.9291 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9047 1.8765 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7855 1.2113 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4862 -0.0115 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1789 -1.2166 -0.8888 C 1 0 0 0 0 0 0 0 0 0 0 0
2.9040 0.2386 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 1.1110 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 -0.6577 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -2.6932 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 3.0538 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 -1.4317 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 1.1471 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 1.8011 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 -0.6553 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -4.4398 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 4.5450 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 -3.8112 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 3.5976 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 -0.2508 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 1.3336 -2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3068 2.8952 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8198 1.9490 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1406 2.2433 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0647 0.6788 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3222 0.7625 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5625 -2.4083 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 24 1 0 0 0 0
2 24 2 0 0 0 0
3 25 1 0 0 0 0
3 46 1 0 0 0 0
4 25 2 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
5 39 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 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 33 1 0 0 0 0
17 25 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
M ISO 1 25 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl(113C)butanoic acid
4.2 InChl
InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1/i19+1
4.3 InChlKey
UGNIYGNGCNXHTR-ZLHLYFPTSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CC(C)[C@@H]([13C](=O)O)NC(=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
