3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
-1.6246 1.8810 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 -2.1370 1.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 2.8409 -0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6521 -3.4722 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 4.5795 1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 -4.9504 -1.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4906 1.1653 0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 -1.3960 -0.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 0.1310 1.4086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7336 -0.4744 -1.3636 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2782 2.5075 0.9803 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6190 -2.6484 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5901 0.9720 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 -1.2397 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 3.1076 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -2.9273 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 0.1416 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -0.8285 -1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2570 2.1947 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8692 -2.0075 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 3.4347 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5575 -3.8253 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5193 2.8124 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 -2.2938 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 2.5696 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 -1.6184 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 3.6269 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0640 -3.2342 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5321 3.6454 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5880 -4.5220 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0660 3.1409 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8369 -1.8833 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 4.1983 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 -3.4991 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 2.8415 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 -3.9649 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 3.9553 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6906 -2.8236 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 0.3323 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -0.5366 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 2.4345 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5336 -2.5665 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 4.0634 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 3.3717 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0561 -3.9635 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7827 -2.8807 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 0.1631 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6273 1.0332 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -0.7362 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 -0.9997 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6105 -0.0375 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1718 -1.7519 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3801 1.9879 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 1.2201 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 -2.1274 -1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -0.9566 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 1.9376 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -0.8845 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 3.8248 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7733 -3.7681 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2051 4.5425 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 3.9393 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0901 -5.3216 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 -4.9214 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 2.9519 -2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1377 -1.3574 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0876 4.8328 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9688 -4.2317 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3585 3.4261 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7908 1.9293 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9696 2.5259 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3695 -3.5463 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2292 -3.1490 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4732 -4.7415 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7625 4.4003 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6561 -3.0300 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 30 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 41 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 31 1 0 0 0 0
25 57 1 0 0 0 0
26 32 1 0 0 0 0
26 58 1 0 0 0 0
27 33 2 0 0 0 0
27 59 1 0 0 0 0
28 34 2 0 0 0 0
28 60 1 0 0 0 0
29 35 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 36 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 37 2 0 0 0 0
31 65 1 0 0 0 0
32 38 2 0 0 0 0
32 66 1 0 0 0 0
33 37 1 0 0 0 0
33 67 1 0 0 0 0
34 38 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-[(2S,5S)-4-[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-2,5-dimethyl-3,6-dioxopiperazin-1-yl]-4-phenylbutanoate
4.2 InChl
InChI=1S/C30H38N2O6/c1-5-37-29(35)25(19-17-23-13-9-7-10-14-23)31-21(3)28(34)32(22(4)27(31)33)26(30(36)38-6-2)20-18-24-15-11-8-12-16-24/h7-16,21-22,25-26H,5-6,17-20H2,1-4H3/t21-,22-,25-,26-/m0/s1
4.3 InChlKey
BLHLSUZTSWUTKV-JPMIEVGJSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)N2C(C(=O)N(C(C2=O)C)C(CCC3=CC=CC=C3)C(=O)OCC)C
4.5 lsomeric SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)N([C@H](C2=O)C)[C@@H](CCC3=CC=CC=C3)C(=O)OCC)C
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
