3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
5.3050 2.3529 0.0322 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1513 -0.4866 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 -1.1773 2.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 -2.0776 -1.8562 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 -2.5385 -0.9902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9360 -0.9182 0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 0.0497 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9578 -0.8934 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 1.3549 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 -0.2040 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 1.1755 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 -0.4104 2.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 -2.2382 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8844 2.5895 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5994 -0.8631 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7101 2.2353 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7489 -2.9019 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8657 3.6570 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -2.2214 -1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 3.4814 -1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 -1.3012 0.3865 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2239 -0.0921 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1117 -0.8891 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2129 0.9702 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7729 -2.0465 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 3.3931 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 0.1618 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 0.3050 2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2190 -1.3938 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 -2.7664 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 2.7304 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 -0.3508 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0241 2.1159 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0008 -3.9573 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 4.6365 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2852 -2.7591 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2508 4.3274 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4297 -2.0201 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 0.3586 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2522 -0.4487 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -0.6447 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 1.3586 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 0.5457 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -2.5434 -2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 3.6716 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 4.3061 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 2.8696 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 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 44 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 41 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 27 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 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid
4.2 InChl
InChI=1S/C20H21NO4S/c1-26-11-10-18(19(22)23)21-20(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-/m1/s1
4.3 InChlKey
BUBGAUHBELNDEW-GOSISDBHSA-N
4.4 Canonical SMILES
CSCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CSCC[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
