3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
0.2154 1.9080 -1.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3467 3.3513 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0029 1.7619 -1.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5153 -2.8759 0.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9323 -2.8341 -2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 0.6171 -0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 -0.2005 -2.0589 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 1.7474 0.1645 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2461 1.3818 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -0.6647 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 0.0901 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 -0.8818 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -0.3039 -2.0470 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8438 0.8468 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6921 -0.7251 -0.8255 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7316 2.2583 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0997 -0.1429 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 -0.1656 2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 -2.0876 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8960 -0.2190 -3.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8108 -0.6025 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6637 -1.3682 2.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 -2.3284 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 -2.2364 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1627 0.0286 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 1.2210 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3106 -0.5801 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5142 1.8046 1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5601 0.0036 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6618 1.1960 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 2.5620 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 2.1908 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 1.2553 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -0.7457 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0286 -1.4789 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 -1.2835 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -0.4611 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 -0.6762 -2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 -0.4068 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 0.9538 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 0.5740 3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 -2.8485 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 0.7273 -3.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 -0.2776 -3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 -1.0354 -4.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 -1.6923 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -0.3916 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3953 -1.5561 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9748 -3.2660 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0390 3.6990 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 1.7058 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 -1.5079 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 -3.8510 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5935 2.7333 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4538 -0.4699 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6347 1.6506 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 1 0 0 0 0
2 50 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 53 1 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 37 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 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
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1
4.3 InChlKey
FLSLEGPOVLMJMN-YSSFQJQWSA-N
4.4 Canonical SMILES
CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(CCC3=CC=CC=C3)C(=O)O
4.5 lsomeric SMILES
C[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
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
