3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-0.0452 2.4820 1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 3.4644 -1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9665 1.8327 -2.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 -0.2022 -1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4411 1.4100 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0523 1.1023 0.4607 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7317 -3.5983 0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 0.4811 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6457 -0.6711 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 -1.9440 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 -2.8591 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 2.3287 0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2703 1.5644 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 -3.8876 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -2.4258 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 1.9439 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4854 -2.9112 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 -4.9699 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2241 0.6140 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 2.4964 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 0.7018 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 -3.9880 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 -5.0004 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 0.5537 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 -0.5525 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3715 1.4250 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0785 -0.6733 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2861 -1.7794 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5716 0.7961 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 2.7337 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5017 -1.8398 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9168 3.6983 -2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7803 1.4760 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5885 3.4136 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7887 2.7848 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 0.1182 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 -0.8872 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -0.3847 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 3.3137 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2626 -2.0398 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 0.6046 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2179 1.8006 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 1.9245 2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2968 2.7232 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5616 -4.1692 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 -2.1299 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1676 -5.7585 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6524 -4.0333 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -5.8273 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9049 1.4539 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7066 -0.5181 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0256 -0.7203 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 -2.6875 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5860 -0.2246 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 3.2710 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9991 -2.7952 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2202 4.0272 -3.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6496 4.4909 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 2.7930 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7149 0.9863 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5952 4.4353 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7295 3.3148 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 20 1 0 0 0 0
2 32 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 41 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 42 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
14 18 2 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
21 26 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
27 52 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 33 1 0 0 0 0
29 54 1 0 0 0 0
30 34 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
4.2 InChl
InChI=1S/C28H27N3O4/c1-35-28(34)25(16-19-10-4-2-5-11-19)31-27(33)24(30-26(32)20-12-6-3-7-13-20)17-21-18-29-23-15-9-8-14-22(21)23/h2-15,18,24-25,29H,16-17H2,1H3,(H,30,32)(H,31,33)/t24-,25+/m0/s1
4.3 InChlKey
MPFZAIDTRUPTSU-LOSJGSFVSA-N
4.4 Canonical SMILES
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
COC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C4=CC=CC=C4
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
