3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.1608 -0.2663 0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 -2.5918 -0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0049 -0.4728 2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4386 -1.8350 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 -0.1839 -0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -0.3092 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 -1.3193 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 1.0062 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 -0.6586 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 0.7682 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6861 -0.3950 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1850 0.7187 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 2.1802 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 -2.7008 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3471 2.2926 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 -0.1997 -0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2834 -1.3813 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2669 1.8234 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 -3.4286 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 3.3556 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 -2.7752 -1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1602 3.1233 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1805 2.3125 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 2.8619 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 -0.3217 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 -1.6036 -0.1713 C 1 0 0 0 0 0 0 0 0 0 0 0
2.8293 -0.4440 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 0.4027 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5023 -1.3624 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9411 0.2632 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 0.7285 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 2.6940 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 -3.2094 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0009 2.4764 2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 0.1851 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -0.8913 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6215 1.6600 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 -4.5135 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 4.3753 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 -3.3630 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 3.9667 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -0.1830 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 2.1349 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8443 1.6507 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 3.3385 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1175 2.7614 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4902 2.4500 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8202 3.9325 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7247 -3.4810 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
2 49 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 16 1 0 0 0 0
5 25 1 0 0 0 0
5 42 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 27 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 26 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 22 1 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 22 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 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
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
M ISO 1 26 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl(113C)pentanoic acid
4.2 InChl
InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1/i20+1
4.3 InChlKey
CBPJQFCAFFNICX-CHPITSPMSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CC(C)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
