3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
4.0212 -1.8479 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1767 1.6577 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 5.1539 -1.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 -1.2508 -1.2064 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 -1.3591 0.6326 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 2.6669 0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4547 -0.1053 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 -0.3168 -0.1274 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 -0.8286 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 0.3336 0.6112 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6224 -0.3834 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2400 -2.0619 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8211 -0.1457 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 -1.8095 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 -0.0486 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 -1.7151 -2.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0993 -1.3734 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 1.6072 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -0.8723 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 -1.1445 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8045 0.4391 2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 -0.9231 -3.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7307 -3.2086 -2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 4.0016 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6171 -1.2086 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 -1.1583 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0139 0.0991 3.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 4.9564 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0088 4.0924 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9182 -0.7246 2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1406 -2.1262 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3372 -1.5528 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 1.1574 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 0.5212 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 -1.1718 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4391 0.4984 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 -2.4077 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0183 -2.9046 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 0.7054 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6693 0.1353 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 -2.7563 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7669 -1.0931 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -1.5692 -2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2034 -0.2386 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4067 -1.9729 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 1.0876 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 -1.1036 -3.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 0.1527 -3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9152 -1.1899 -4.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7918 -3.4673 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 -3.7742 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -3.5773 -3.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 2.5150 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 4.4439 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3406 -1.8475 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 0.4787 4.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 4.5279 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 5.8899 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 3.2200 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 4.4240 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8607 -0.9880 2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7375 -3.1050 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0735 -1.9844 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3828 1.6290 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1584 1.8049 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3011 0.9669 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
6 53 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 33 1 0 0 0 0
8 32 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 18 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 19 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
19 25 2 0 0 0 0
20 26 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 27 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 54 1 0 0 0 0
25 30 1 0 0 0 0
25 55 1 0 0 0 0
26 31 2 0 0 0 0
27 30 2 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-[(2-methylpyrazol-3-yl)methyl]-N-(oxetan-3-yl)-1-oxo-2-propan-2-ylspiro[4H-isoquinoline-3,4'-piperidine]-4-carboxamide
4.2 InChl
InChI=1S/C25H33N5O3/c1-17(2)30-24(32)21-7-5-4-6-20(21)22(23(31)27-18-15-33-16-18)25(30)9-12-29(13-10-25)14-19-8-11-26-28(19)3/h4-8,11,17-18,22H,9-10,12-16H2,1-3H3,(H,27,31)
4.3 InChlKey
VUHHIILSBXPQCB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C(=O)C2=CC=CC=C2C(C13CCN(CC3)CC4=CC=NN4C)C(=O)NC5COC5
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
