3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
3.0786 -0.4269 -1.2363 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 1.7616 0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 1.4490 2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 3.3099 -1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 2.8673 -0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2358 1.7896 0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 0.4580 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 0.5687 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 -0.8552 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 -0.5496 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1958 -1.4233 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0333 1.6363 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 1.5697 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4629 -1.4878 2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 -0.6679 -2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5707 -2.6299 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -2.0502 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 1.4503 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8332 -2.7036 2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0718 0.3428 -2.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 -3.2688 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6627 1.7203 0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1874 0.2856 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 -1.8610 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 -2.8726 -2.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9063 -2.7352 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 1.6480 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 2.6748 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 0.3483 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 1.5168 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 2.5669 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4945 2.4240 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 -1.0567 3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 -1.5181 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 -3.0797 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0975 2.2216 -2.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 -3.2205 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 0.2712 -3.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 -4.2164 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 2.0839 1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2322 0.3087 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -0.3189 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2465 -1.4828 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7213 -2.8292 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -1.2070 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 -2.3989 -2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7881 -3.0161 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 -3.8697 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 -2.3260 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 -3.7933 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 -2.7129 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 1.9353 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 3.9253 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 27 2 0 0 0 0
4 28 1 0 0 0 0
4 53 1 0 0 0 0
5 28 2 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
6 52 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 29 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 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
4.2 InChl
InChI=1S/C22H25NO4S/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
4.3 InChlKey
IXAYZHCPEYTWHW-IBGZPJMESA-N
4.4 Canonical SMILES
CC(C)(C)SCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CC(C)(C)SC[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
