3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 61 0 1 0 0 0 0 0999 V2000
-0.1575 -1.5107 -3.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6096 2.3867 -0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 0.2232 -2.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 0.5391 2.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 1.9191 1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 1.1258 0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0612 -0.4054 -0.3453 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 0.2218 -1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7394 -1.1357 -1.0198 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5009 -0.1049 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 -1.4796 -1.8642 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0975 0.4944 0.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7400 -1.5402 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 -2.1164 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 -0.4668 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -2.0612 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1444 -2.0715 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4676 -1.5812 1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6766 3.5314 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8611 1.0477 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 1.2312 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -1.1795 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8162 -2.8914 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 3.2229 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1942 4.7014 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 3.8267 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9696 -1.1283 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 -2.8400 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8459 -1.9585 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 -1.1846 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 -2.4717 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2449 0.5674 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 -0.1166 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0339 1.3792 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0354 -2.2207 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3935 -1.9282 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 -3.1427 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 -1.0468 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 0.4427 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2536 -3.1013 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3528 -2.0647 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9042 -1.4570 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 -1.4870 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7798 -2.5441 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0145 -0.7961 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2089 -0.6429 -3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 -0.5277 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 -3.5805 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 2.5810 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 2.7352 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9344 4.1480 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 4.8932 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 4.4730 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2730 5.6200 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 3.7729 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 3.1541 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 4.8346 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 -0.4416 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6726 -3.4857 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5877 -1.9183 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6436 0.9398 3.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 46 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 61 1 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 20 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
22 27 1 0 0 0 0
22 47 1 0 0 0 0
23 28 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C21H32N2O6/c1-13(2)11-16(19(26)27)22-18(25)17(24)15(12-14-9-7-6-8-10-14)23-20(28)29-21(3,4)5/h6-10,13,15-17,24H,11-12H2,1-5H3,(H,22,25)(H,23,28)(H,26,27)/t15-,16+,17+/m1/s1
4.3 InChlKey
DLADKYKXROHIAB-IKGGRYGDSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O
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
