3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-4.7556 0.1827 -0.5709 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.5072 -0.5899 0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3856 -1.1718 1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 0.9744 -1.8944 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2502 -0.2976 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 0.9573 0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -0.9898 -0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 -0.1009 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7363 1.2344 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 -1.0381 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 1.0745 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 -0.3197 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -0.4980 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 2.4769 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 -2.4025 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 2.1624 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -0.9689 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 3.5729 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1316 -3.0563 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 3.4171 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 -2.3467 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 -0.9411 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -1.3313 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -0.0561 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 0.2480 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 -1.4690 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 2.6027 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 -2.9534 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 2.0584 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6270 -0.4344 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1669 4.5592 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 -4.1267 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 4.2851 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0083 -2.8771 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 -0.7581 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1523 -2.0159 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9136 -1.8302 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 1.8675 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9740 0.3645 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 22 2 0 0 0 0
4 38 1 0 0 0 0
5 39 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 35 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 24 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 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
16 29 1 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9H-fluoren-9-ylmethoxycarbonylamino)methylphosphonic acid
4.2 InChl
InChI=1S/C16H16NO5P/c18-16(17-10-23(19,20)21)22-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,17,18)(H2,19,20,21)
4.3 InChlKey
RBBDDRURGRYWKC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCP(=O)(O)O
4.5 lsomeric SMILES
-
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
