3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
0.5417 0.2598 -1.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2045 -0.1097 1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 -1.5355 -0.4078 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1953 -0.0141 -1.9301 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 -0.8521 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 -3.2469 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0567 -1.7654 -0.5480 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4945 -0.5019 -0.7425 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7274 0.4391 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 -3.7287 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -0.5378 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 0.7991 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6475 -0.0520 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0912 0.6036 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 -4.1330 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7889 -0.8235 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 -5.1750 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6192 1.3836 1.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 -0.0306 0.9717 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4343 0.9636 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9561 1.7477 1.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8631 1.5360 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2559 1.3329 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4114 -0.7629 1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2149 1.4667 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4554 2.4556 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3736 2.7234 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6141 3.7122 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 3.8460 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -3.3472 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 -1.4639 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 -1.5168 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 -0.0419 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 1.3699 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1045 -3.6313 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7136 -3.0987 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8665 -2.0778 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 0.9487 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1242 0.4478 -2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9883 -1.0945 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 -4.2163 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 -5.1429 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 -3.7254 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -5.3422 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4700 -5.4167 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9491 -5.8739 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5439 -1.4122 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 1.5577 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 0.1110 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 0.7988 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 2.1968 2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9050 1.8161 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9003 -0.9533 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 -1.7312 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1033 -0.1777 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 0.6091 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4911 2.3644 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3451 2.8275 -2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7701 4.5864 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6980 4.8241 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 16 2 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 17 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 20 2 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-N-[(2S,3S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
4.2 InChl
InChI=1S/C24H31N3O2/c1-4-16(2)22(24(29)26-17(3)18-10-6-5-7-11-18)27-23(28)21-14-19-12-8-9-13-20(19)15-25-21/h5-13,16-17,21-22,25H,4,14-15H2,1-3H3,(H,26,29)(H,27,28)/t16-,17+,21-,22-/m0/s1
4.3 InChlKey
OILOJSRFFAWWFA-YVCBRDFCSA-N
4.4 Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2CC3=CC=CC=C3CN2
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
