3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.7976 -0.4867 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 -0.9505 1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 1.2793 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 0.1187 -0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7029 -0.8250 -0.5258 N 1 0 0 0 0 0 0 0 0 0 0 0
1.3720 -0.0803 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 1.2317 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 -1.0711 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 1.0119 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4737 -0.4009 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0852 -0.4010 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 2.5034 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 -2.4411 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 2.0690 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0926 -1.1041 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 3.5682 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 -3.1493 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 3.3532 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2368 -2.4875 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 -0.7719 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 -1.1048 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9511 0.1385 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9726 -0.0434 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 0.3808 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1566 -1.3588 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 2.6748 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7884 -2.9554 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9552 1.9192 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 -0.6069 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 4.5764 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8945 -4.2253 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 4.1979 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 -3.0599 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1049 -0.6430 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 -1.7650 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1694 -1.5984 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8247 2.0732 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 22 1 0 0 0 0
3 37 1 0 0 0 0
4 22 2 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 34 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 23 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 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
M ISO 1 5 15
4. 国际命名与标识
4.1 IUPAC Name
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)acetic acid
4.2 InChl
InChI=1S/C17H15NO4/c19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,18,21)(H,19,20)/i18+1
4.3 InChlKey
NDKDFTQNXLHCGO-CPZJZEHKSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC(=O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)[15NH]CC(=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
