3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-4.3347 0.7466 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 0.1250 0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9653 1.6655 -0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2908 2.8351 -0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -0.6580 2.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1844 1.5803 1.1075 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 0.2010 0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4738 0.1812 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3386 0.0337 0.8067 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6165 0.8245 -2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2305 -1.3209 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7082 0.4529 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8992 -1.3108 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 1.1829 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 2.6122 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3711 2.0945 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 -1.9409 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4693 -1.9220 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3639 -3.1821 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -3.1631 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1245 -0.1585 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 -3.7933 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 -0.1984 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6470 0.1731 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1587 -0.7568 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2057 1.4486 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2292 -0.4112 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2762 1.7943 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7880 0.8643 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3284 0.1015 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2916 0.2328 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6471 0.8809 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0346 1.8341 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 -1.8263 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3117 -1.5177 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0962 -1.7782 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5435 -0.1817 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0805 1.4791 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5066 0.2357 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 3.0757 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 3.3534 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2922 1.0995 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1945 0.5957 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1912 -1.4753 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 -1.4506 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1028 -3.6718 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 -3.6375 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -4.7589 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 -1.2718 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5573 0.3486 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7305 -1.7529 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 2.1825 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6274 -1.1350 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7109 2.7876 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6213 1.1336 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 42 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
4.2 InChl
InChI=1S/C22H26N2O5/c1-22(2,3)29-18(25)14-23-20(26)19(17-12-8-5-9-13-17)24-21(27)28-15-16-10-6-4-7-11-16/h4-13,19H,14-15H2,1-3H3,(H,23,26)(H,24,27)/t19-/m1/s1
4.3 InChlKey
ZOXASPFNGNUTSR-LJQANCHMSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CNC(=O)C(C1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)CNC(=O)[C@@H](C1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
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
