3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
1.1991 0.5588 -0.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 -1.6877 0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 1.6583 -2.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1234 4.5942 0.5341 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 5.7674 0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 2.2753 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 -1.2825 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8153 -0.5896 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -2.1324 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 -1.0082 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0017 -1.9547 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 -0.2989 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6631 0.3161 -1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 -2.9965 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 -0.5123 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7849 -2.6380 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 0.8156 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8355 -3.6848 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9564 0.4061 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 -3.5067 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 3.3652 0.0777 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9670 3.1211 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 -2.4769 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 1.5158 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 1.8387 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -0.5313 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 -1.6465 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4148 -3.7130 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 -2.8782 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 1.8419 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 0.6505 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2110 4.6908 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 0.6568 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9853 -0.5345 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 -1.9434 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 -0.8341 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9004 0.2996 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5021 0.6316 -2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 -3.1400 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2833 -0.8205 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 -2.5126 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4199 1.5287 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 -4.3668 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8015 0.8084 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -4.0535 2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 3.4539 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 3.0999 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6706 3.9631 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 2.0743 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7738 -1.2145 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0480 -0.8299 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6738 -2.2723 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4724 -3.4267 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 -4.2857 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 -4.3718 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3616 -2.0378 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8240 -3.3301 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7958 -3.6160 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 2.7620 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 0.6345 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5531 0.6795 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6222 -1.4471 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 5.4711 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 24 2 0 0 0 0
4 32 1 0 0 0 0
4 63 1 0 0 0 0
5 32 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
6 49 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 35 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 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 33 2 0 0 0 0
26 34 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
30 59 1 0 0 0 0
31 34 2 0 0 0 0
31 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
4.2 InChl
InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
4.3 InChlKey
JAUKCFULLJFBFN-VWLOTQADSA-N
4.4 Canonical SMILES
CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
4.5 lsomeric SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
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
