3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-2.3418 -2.7920 0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 1.0247 -1.8642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9404 -0.5363 0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 0.4612 -2.5957 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4150 -0.2868 -2.5402 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 -1.4330 0.4581 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 -0.7250 -0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2582 -0.2445 -0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7777 -0.3584 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 -2.4738 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 -1.9569 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 -1.1646 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1967 1.0643 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 -1.7247 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 0.3734 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 -1.2066 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -0.8718 -0.6839 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8080 -0.3943 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 0.3147 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -0.4706 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 2.2415 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 1.0638 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2918 -0.7332 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6362 1.0972 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 -0.2026 -2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 3.4356 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 2.2580 2.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0242 3.4438 1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 2.3527 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5719 -1.5558 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 -0.2266 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 -3.0083 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -3.1965 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -1.3164 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -2.8089 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0758 0.9874 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3209 -1.8210 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1455 -1.9421 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4603 -0.9402 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 0.1358 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1540 2.2511 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 0.1611 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7719 -0.1158 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4268 -1.7864 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8281 -0.5593 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9882 1.7180 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 1.3478 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2083 1.3765 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 4.3582 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 2.2648 3.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 4.3733 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6699 2.3457 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 2.7852 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 2.9678 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2505 -2.5463 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3467 -1.4290 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6529 -1.4720 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5484 0.8567 -3.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 1 0 0 0 0
2 29 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 25 1 0 0 0 0
4 58 1 0 0 0 0
5 25 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 14 1 0 0 0 0
7 17 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 2 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 25 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
21 26 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C23H28N2O5/c1-14(2)20(22(26)27)24-23(28)25-11-10-16-12-18(29-3)19(30-4)13-17(16)21(25)15-8-6-5-7-9-15/h5-9,12-14,20-21H,10-11H2,1-4H3,(H,24,28)(H,26,27)/t20-,21-/m0/s1
4.3 InChlKey
XSRLGERJVZYKHS-SFTDATJTSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)O)NC(=O)N1CCC2=CC(=C(C=C2[C@@H]1C3=CC=CC=C3)OC)OC
4.5 lsomeric SMILES
-
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
