3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.1463 2.6460 0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8156 0.0472 0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 0.5428 -0.2847 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 1.3440 1.2507 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 -0.8096 -2.1710 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3443 0.8253 -0.2483 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6772 2.0439 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 1.0296 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 2.4057 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5585 2.5514 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -0.7489 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 1.4951 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5032 0.9822 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 -1.8208 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 2.0438 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 -3.0478 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 -1.7163 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 1.5122 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 -3.1315 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 -1.9997 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6681 -4.1489 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 -2.8201 2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8330 -4.0337 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 0.9038 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 1.6284 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8062 0.4118 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 1.1364 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 0.5282 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5124 0.1995 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8829 -0.0393 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 1.8395 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0915 2.9240 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6694 0.1128 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 1.8157 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3559 3.3397 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7635 1.6267 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0594 3.4200 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6365 2.7368 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5220 1.4800 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 0.6574 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6076 0.1227 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 2.4023 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4385 2.9267 -0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 -0.7833 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4348 -4.0549 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 -2.0248 -3.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3588 -5.1062 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3455 -2.7308 3.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -4.8917 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 0.8054 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2409 2.0987 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 -0.0618 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 1.2592 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5073 -0.2377 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6585 1.2553 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0250 -0.3569 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 28 1 0 0 0 0
2 29 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 39 1 0 0 0 0
5 11 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-isoquinolin-1-yl-3-(4-methoxyphenyl)-N-[(3R)-piperidin-3-yl]propanamide
4.2 InChl
InChI=1S/C24H27N3O2/c1-29-21-11-8-18(9-12-21)10-13-23(28)27(20-6-4-15-25-17-20)24-22-7-3-2-5-19(22)14-16-26-24/h2-3,5,7-9,11-12,14,16,20,25H,4,6,10,13,15,17H2,1H3/t20-/m1/s1
4.3 InChlKey
OKTGXQMSOIQCTJ-HXUWFJFHSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCC(=O)N(C2CCCNC2)C3=NC=CC4=CC=CC=C43
4.5 lsomeric SMILES
COC1=CC=C(C=C1)CCC(=O)N([C@@H]2CCCNC2)C3=NC=CC4=CC=CC=C43
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
