3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 71 0 1 0 0 0 0 0999 V2000
-4.9277 0.8131 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 0.1900 2.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7697 -0.4060 1.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 -0.2865 -0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0266 -2.1056 2.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 1.4325 0.6271 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1932 -0.2717 1.2560 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8232 2.8193 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 1.4389 0.6324 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2530 3.9547 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9465 0.4080 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -1.3351 2.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7952 3.6347 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 5.3140 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1870 -2.6986 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8397 -0.0131 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6001 0.5710 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 -3.1453 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 -1.3429 1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2554 0.4099 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 0.2053 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5907 -1.4710 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 -2.8040 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 -3.8981 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1906 -0.3344 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 -3.2156 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7698 -4.3096 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8561 -3.9683 -2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 0.7384 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 0.4257 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 2.0486 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9253 1.4229 -2.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 3.0459 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1355 2.7329 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 3.0895 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 2.7576 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0518 1.1134 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3471 4.0334 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 -1.1244 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 3.4359 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 4.4758 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 2.7677 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 5.3127 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 6.1061 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0322 5.5672 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 2.0614 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 -0.0242 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 -3.4663 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8947 -2.6803 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4204 1.4690 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4130 0.2990 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0148 -0.1801 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5093 1.2732 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4420 -0.1915 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 -0.2868 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4355 -2.0974 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4756 -1.5773 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7081 -1.9195 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3778 -2.2241 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2709 -4.1758 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6581 -0.1103 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5745 -1.3024 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 -2.9510 -2.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -4.8965 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 -4.2892 -3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4537 -0.5909 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 2.3053 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9998 1.1797 -3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 4.0662 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3741 3.5095 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 11 2 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 46 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 26 1 0 0 0 0
23 59 1 0 0 0 0
24 27 2 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 2 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 66 1 0 0 0 0
31 33 2 0 0 0 0
31 67 1 0 0 0 0
32 34 2 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
4.2 InChl
InChI=1S/C27H36N2O5/c1-19(2)16-22(29-26(32)34-27(3,4)5)24(30)28-23(17-20-12-8-6-9-13-20)25(31)33-18-21-14-10-7-11-15-21/h6-15,19,22-23H,16-18H2,1-5H3,(H,28,30)(H,29,32)/t22-,23-/m0/s1
4.3 InChlKey
IKZFNIAMQFYRSM-GOTSBHOMSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)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
