3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-1.4409 0.7882 2.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.2968 1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1892 -2.3246 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 4.4141 1.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -1.5013 1.6311 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0257 1.2217 0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 1.6296 -2.1242 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8097 -1.0787 1.4743 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9868 2.6647 0.8418 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8484 -1.8929 2.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 3.2842 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7474 0.3971 1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 2.8120 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 -1.8326 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 3.4176 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 2.6514 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 1.7233 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0203 -1.9611 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 -1.4427 2.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 3.2218 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -0.8335 2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0251 -2.7773 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3806 4.5401 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 -2.0031 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 2.9528 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 -1.7221 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 -0.7778 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3437 -2.7217 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7446 4.8537 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6635 4.0709 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8288 -3.1521 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 -0.8934 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 -3.1925 -2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0738 -0.9336 -2.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5659 -1.6635 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 -2.0832 -3.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6159 -4.4216 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 0.2522 -3.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5676 -2.3519 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 -0.9194 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8861 -2.2959 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 -0.8637 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2027 -1.5519 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -1.1745 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2348 2.9363 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 -2.9476 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 -1.5896 3.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 3.0477 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 4.3789 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 0.8038 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8276 0.9984 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7424 -0.4090 3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7537 -1.8169 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1306 -2.0631 3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 0.9125 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 -0.0971 3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 -3.5574 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6779 5.1601 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 2.3436 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 0.0076 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6886 -3.4646 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0897 5.7180 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 4.3323 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7357 -4.0145 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -0.0047 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0240 -2.1146 -4.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 2.7001 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 -4.9327 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 -5.1107 -3.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8598 -4.1794 -3.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3268 1.1761 -3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 0.3752 -4.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0761 0.1340 -4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 -2.9367 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 -0.3779 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6662 -2.8317 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -0.2841 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2292 -1.5084 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 20 1 0 0 0 0
2 67 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 50 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 55 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 44 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 45 1 0 0 0 0
10 14 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 13 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
16 25 2 0 0 0 0
17 51 1 0 0 0 0
18 24 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
21 27 1 0 0 0 0
21 56 1 0 0 0 0
22 28 2 0 0 0 0
22 57 1 0 0 0 0
23 29 1 0 0 0 0
23 58 1 0 0 0 0
24 31 2 0 0 0 0
24 32 1 0 0 0 0
25 30 1 0 0 0 0
25 59 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 35 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 30 2 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 36 1 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
36 66 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 41 1 0 0 0 0
39 74 1 0 0 0 0
40 42 2 0 0 0 0
40 75 1 0 0 0 0
41 43 2 0 0 0 0
41 76 1 0 0 0 0
42 43 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
4.3 InChlKey
UZDORQWMYRRLQV-JHOUSYSJSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)C(=O)N(C)C(CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O)C
4.5 lsomeric SMILES
CC1=CC(=CC(=C1)C(=O)N(C)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)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
