3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
3.9620 -2.3955 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 0.5651 2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 -0.2242 -2.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 -0.6919 0.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 -1.5639 0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 0.1150 -1.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 2.4618 1.9877 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0685 0.6816 0.7333 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7912 -0.5176 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4779 0.8799 0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3292 -0.8184 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 -0.5552 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 0.0992 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 0.3868 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7827 0.8925 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -2.7703 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 -1.5029 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5743 -0.2604 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 1.2810 1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2316 2.0642 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 -2.9626 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 -3.9864 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2188 -0.0559 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 -0.2407 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4481 2.0801 -1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2296 0.9287 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3452 -0.0264 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 2.6675 3.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8627 3.5781 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 -1.1018 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1248 1.0566 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5720 -2.5385 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0076 2.4746 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8165 1.6053 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0392 -1.8517 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1649 -0.7700 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 -0.3637 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 -1.5390 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4450 1.1316 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 -0.2303 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 0.2774 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 1.4344 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3027 -2.7192 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 2.9668 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0655 -2.0667 3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -3.7924 2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 -3.1987 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 -4.8591 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 -3.8259 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5080 -4.2633 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 -1.1251 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7820 2.9876 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1765 0.9411 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 3.4877 3.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9279 1.7606 3.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3140 2.9159 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1716 3.5036 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 3.6015 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 4.5188 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 -2.7965 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 -3.1330 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9448 -2.8284 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0382 2.8754 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 2.5897 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7891 3.0879 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 19 2 0 0 0 0
3 23 2 0 0 0 0
4 8 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 19 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 24 2 0 0 0 0
20 25 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-N,N-dimethyl-1-oxo-2-propan-2-ylspiro[4H-isoquinoline-3,4'-piperidine]-4-carboxamide
4.2 InChl
InChI=1S/C25H32N4O4/c1-15(2)29-22(30)19-10-8-7-9-18(19)21(24(32)27(5)6)25(29)11-13-28(14-12-25)23(31)20-16(3)26-33-17(20)4/h7-10,15,21H,11-14H2,1-6H3
4.3 InChlKey
PLDLNLFFXIYFEC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C(=O)N2CCC3(CC2)C(C4=CC=CC=C4C(=O)N3C(C)C)C(=O)N(C)C
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
