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
1.3639 -1.4483 -1.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 0.7690 -0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 -1.2506 0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 -1.4376 -0.8528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 -0.6233 -1.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6448 -2.2889 1.1142 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9006 -1.6042 -0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7833 -0.7839 -0.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9285 0.7392 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 -3.5808 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 -1.2030 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 1.1977 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1504 -1.1721 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4106 0.2891 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8353 -1.2974 2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6153 -0.3460 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7292 -4.5974 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6033 2.5454 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 0.3862 -1.6040 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7208 0.7369 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9119 2.9823 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9692 2.0788 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5690 1.0625 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 -0.2058 -2.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 2.4169 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0072 0.3313 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6374 3.0403 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7606 0.9547 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0755 2.3092 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 -2.5774 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8731 -2.2828 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8393 -1.1310 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 1.1968 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 1.1098 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 -3.3449 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5507 -4.0463 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 -0.9441 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -1.0782 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9102 -1.5588 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 -1.7306 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8816 -0.9991 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 -0.3929 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4307 -1.7619 3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 -4.2587 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -5.5423 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 -4.7986 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 -1.5778 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 3.2608 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 1.1436 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5544 0.0412 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1068 4.0278 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9877 2.4191 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0019 -0.6589 -3.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2483 0.5632 -3.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2860 -0.9868 -2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 2.9972 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7922 -0.7284 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8833 4.0947 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 0.3847 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6629 2.7942 2.2396 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,3R)-3-methyl-1-oxo-1-[[(1S)-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+/m1/s1
4.3 InChlKey
OILOJSRFFAWWFA-CTOYSFNJSA-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
