3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 67 0 1 0 0 0 0 0999 V2000
3.7701 2.8509 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -3.1450 -0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -0.1620 -2.7449 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1422 2.5426 -1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 1.0403 1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 -2.4668 0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 3.0336 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 -1.3070 3.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 0.8374 -0.9654 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 -0.9866 -0.9972 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 0.2051 -0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3049 1.0312 -1.6459 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1176 1.4653 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 3.2325 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 -0.1967 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0451 0.2465 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 -4.4789 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 1.7259 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 -0.4936 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9054 3.5107 2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4109 4.4936 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6866 2.0918 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 -2.2222 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 2.3151 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 -4.4581 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5497 -5.3446 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0910 -4.9750 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 -1.3326 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 0.0720 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2760 -1.6060 2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 -0.2015 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4473 -1.0404 2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 3.7225 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 0.1166 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 1.1604 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4643 2.3419 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 1.3953 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7074 -1.0831 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -0.0756 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 1.1515 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 -0.9340 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 4.1257 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 2.6166 2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5287 4.0523 3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 5.2988 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 4.3094 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1374 4.8500 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2943 1.2445 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0423 1.7006 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5595 2.4443 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 -3.8580 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8873 -4.0624 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 -5.4748 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -4.9616 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 -5.3233 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 -6.3863 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3032 -4.5774 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8204 -4.7251 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 -6.0650 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 -1.7814 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4352 0.7214 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 -2.2605 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1341 0.2442 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1970 3.6677 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 4.6119 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7550 3.7805 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6669 -0.8337 3.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 33 1 0 0 0 0
5 18 2 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 32 1 0 0 0 0
8 67 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
19 28 2 0 0 0 0
19 29 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 31 2 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 32 1 0 0 0 0
31 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3S)-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
4.2 InChl
InChI=1S/C23H34N2O8/c1-22(2,3)32-18(27)13-16(25-21(30)33-23(4,5)6)19(28)24-17(20(29)31-7)12-14-8-10-15(26)11-9-14/h8-11,16-17,26H,12-13H2,1-7H3,(H,24,28)(H,25,30)/t16-,17-/m0/s1
4.3 InChlKey
SBIAAFOQMLHIJZ-IRXDYDNUSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
-
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
