3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.0713 0.0241 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 2.7021 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2892 1.1855 -1.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 -0.0559 2.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 0.2993 0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -0.9835 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 0.3899 0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3710 -0.2241 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 1.0259 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 -1.3158 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1527 0.6822 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 -0.7546 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 -0.1974 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 -1.5814 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7392 -0.8142 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7133 -1.9884 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 1.4335 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 2.3443 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -2.6841 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 0.0789 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5457 1.6629 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 -1.5642 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 0.4524 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 3.3321 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 -3.4994 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 2.9949 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 -2.9449 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 0.7821 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0796 -0.3538 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6786 -1.1482 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8055 0.6115 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9259 -1.8117 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 -2.5495 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 -0.9981 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9598 -0.3946 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2586 -1.7767 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1789 -0.1498 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 -2.9269 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 -1.5986 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6611 -2.2504 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 2.6086 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0996 -3.1170 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 1.4180 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 -1.1510 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 1.5172 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5067 -0.0575 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 0.0500 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1181 4.3748 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 -4.5762 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8311 3.7813 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 -3.5997 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 3.3686 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 52 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 18 2 0 0 0 0
10 12 1 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 22 2 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 42 1 0 0 0 0
21 26 1 0 0 0 0
21 43 1 0 0 0 0
22 27 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3,3-dimethylbutanoic acid
4.2 InChl
InChI=1S/C22H25NO4/c1-22(2,3)19(20(24)25)23(4)21(26)27-13-18-16-11-7-5-9-14(16)15-10-6-8-12-17(15)18/h5-12,18-19H,13H2,1-4H3,(H,24,25)/t19-/m1/s1
4.3 InChlKey
IMZRODMJJYKXHI-LJQANCHMSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CC(C)(C)[C@@H](C(=O)O)N(C)C(=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
