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
-5.0008 -1.7776 1.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6786 -2.8955 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7069 -0.8357 -0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9753 0.7191 0.1089 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.2111 -1.9669 -0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 -0.8841 -2.4404 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 -0.9819 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8613 0.3157 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5767 -0.8133 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 -0.0072 2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3731 1.7940 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0786 1.2463 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1495 0.0928 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 2.2935 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 2.0308 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9657 2.5701 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 -1.2879 1.3041 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4436 -1.0905 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3953 -2.3442 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 2.2784 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 3.3164 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 -1.5404 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1880 -1.7948 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2764 3.0309 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 3.5473 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 -2.2789 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 -1.5943 -2.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 -1.1420 -2.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 -1.8928 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 1.2413 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 0.3355 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1333 -1.7364 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -0.2191 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8392 0.8504 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0931 -0.6218 3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4013 -0.4740 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 2.6224 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 1.4321 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 0.4139 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 1.9046 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9329 -0.0560 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 0.7413 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 3.2033 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 1.5370 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 -1.2023 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 -3.3009 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1899 -2.5189 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 1.8849 2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 3.7206 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 -1.6827 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3468 -1.3940 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 3.2160 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 4.1297 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2376 -1.1319 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -1.7998 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 -0.9756 -4.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 54 1 0 0 0 0
2 26 2 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
3 36 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
5 51 1 0 0 0 0
6 18 2 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
27 28 2 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
4.2 InChl
InChI=1S/C22H28N4O2/c27-20(15-26-11-9-16-4-1-2-5-18(16)14-26)13-24-22(28)17-8-10-23-21(12-17)25-19-6-3-7-19/h1-2,4-5,8,10,12,19-20,27H,3,6-7,9,11,13-15H2,(H,23,25)(H,24,28)/t20-/m0/s1
4.3 InChlKey
TWKYXZSXXXKKJU-FQEVSTJZSA-N
4.4 Canonical SMILES
C1CC(C1)NC2=NC=CC(=C2)C(=O)NCC(CN3CCC4=CC=CC=C4C3)O
4.5 lsomeric SMILES
C1CC(C1)NC2=NC=CC(=C2)C(=O)NC[C@@H](CN3CCC4=CC=CC=C4C3)O
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
