3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.5631 0.2568 0.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3459 0.6612 2.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7848 -1.2589 -1.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8979 -0.6877 -1.1665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 0.2611 0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 0.1812 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1467 1.1833 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 -1.1401 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 0.5117 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 -0.9137 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 0.3900 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 2.5653 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7145 -2.4235 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 1.2248 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 -1.9767 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 3.2834 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 -3.4943 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 2.6199 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 -3.2732 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 0.4162 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0848 0.3694 0.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5054 1.8061 -0.2376 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.6886 -0.5625 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 0.2359 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 -0.3611 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2170 1.3865 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9137 3.0816 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 -2.5989 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2100 0.7267 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 -1.8221 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 4.3686 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7963 -4.5118 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2799 3.2002 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 -4.1227 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4712 0.0503 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 0.0730 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 2.1478 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5962 1.9044 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1067 2.4839 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 -1.8503 -2.3866 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 23 1 0 0 0 0
3 40 1 0 0 0 0
4 23 2 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 36 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 24 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 25 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
M ISO 1 22 13
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)(313C)propanoic acid
4.2 InChl
InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1/i1+1
4.3 InChlKey
QWXZOFZKSQXPDC-XEHHCZBASA-N
4.4 Canonical SMILES
CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
[13CH3][C@@H](C(=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
