3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-6.0892 0.3744 0.9483 I 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 0.4598 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2673 1.0480 2.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 3.6232 -1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6623 3.8510 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3238 1.2421 -0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 -0.3953 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 -1.5238 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 0.6574 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2604 -1.1606 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 0.1777 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 0.0980 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9724 -2.7652 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 1.9185 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 -2.0400 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 0.9660 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 -3.6508 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 2.7125 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 -3.2915 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9078 2.2413 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 1.7620 -0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5345 0.8492 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 0.9301 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6299 -0.5600 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6496 3.1703 -0.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 -0.9551 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 -1.4806 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6683 -2.2708 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 -2.7965 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7131 -3.1916 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -0.7250 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 0.9655 2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7180 -0.6962 2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4519 -3.0480 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 2.2846 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 -1.7778 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8034 0.6153 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 -4.6304 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8706 3.7067 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 -3.9978 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4864 2.8774 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0945 1.8517 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5237 1.2847 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 0.8073 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 1.1288 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 -1.1930 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4350 -2.6029 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 -3.5131 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7450 -4.2161 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4642 4.5336 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 25 1 0 0 0 0
4 50 1 0 0 0 0
5 25 2 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
4.2 InChl
InChI=1S/C24H20INO4/c25-21-12-6-1-7-15(21)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
4.3 InChlKey
YMKDZEDXFIXGNK-JOCHJYFZSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)I
4.5 lsomeric SMILES
C1=CC=C(C(=C1)C[C@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)I
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
