3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-2.0851 -2.9830 0.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7297 1.8244 1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 -0.4043 0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 -1.1150 -1.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8805 -1.2547 -0.0889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2444 -1.6496 0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 -0.7127 0.7306 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -0.3055 0.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9327 -0.3502 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 -2.8471 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 -2.6698 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 -1.4822 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 0.5177 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -1.8604 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 0.7572 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -0.7671 1.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0337 -1.4857 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 0.4592 1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 1.8549 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 0.7416 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7395 -0.3771 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 1.9099 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 -0.1233 -2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4186 2.0524 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3085 3.0064 2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6737 -1.0506 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 2.6610 -1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.6279 -3.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9185 2.0200 -3.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 2.9293 1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7647 0.0763 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 0.2004 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8720 -3.1046 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0164 -3.6846 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -3.5812 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6025 -2.5175 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 1.6005 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 -1.6446 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 -2.3590 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3560 0.4274 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8509 0.3652 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0066 0.1782 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7612 1.9185 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 2.4271 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4333 -1.2041 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4915 1.8378 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2758 3.0882 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 1.4288 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 2.8920 3.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 3.9694 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4005 3.0395 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 3.7447 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 0.1291 -4.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 2.6048 -3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 3.3687 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 2.6614 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 3.7010 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4941 -0.5291 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5152 1.1268 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 -0.0043 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5972 -1.3214 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 20 1 0 0 0 0
2 30 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 26 1 0 0 0 0
4 61 1 0 0 0 0
5 26 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 16 1 0 0 0 0
7 42 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 32 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 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 2 0 0 0 0
13 22 2 0 0 0 0
13 23 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
22 27 1 0 0 0 0
22 44 1 0 0 0 0
23 28 2 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
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 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
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C24H30N2O5/c1-15(2)12-19(23(27)28)25-24(29)26-11-10-17-13-20(30-3)21(31-4)14-18(17)22(26)16-8-6-5-7-9-16/h5-9,13-15,19,22H,10-12H2,1-4H3,(H,25,29)(H,27,28)/t19-,22?/m0/s1
4.3 InChlKey
WSBGVLHRRFXMNO-YDNXMHBPSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)N1CCC2=CC(=C(C=C2C1C3=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
