3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.1283 3.7613 -0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6312 -2.5936 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 0.4274 0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 -2.5580 0.0388 N 0 0 2 0 0 0 0 0 0 0 0 0
0.7580 2.6614 0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 1.1006 0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4552 3.3936 0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7144 -0.4618 -0.1999 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5312 2.6173 0.6079 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3859 -0.5795 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3217 -1.9316 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9494 -1.7636 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1736 0.2773 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 -0.2989 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8664 0.5086 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2007 1.6427 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 -3.9298 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 1.8690 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 2.4348 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 2.3714 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 4.1336 -1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2861 0.8569 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 1.8163 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 -1.7188 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 3.0796 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3820 -2.7861 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 -1.8931 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7919 -4.0277 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2789 -2.6275 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 1.5550 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 -3.1347 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -4.2020 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4639 -0.7436 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 -0.0507 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 -2.5638 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5065 -1.8001 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0075 -1.8375 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9833 -2.1709 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 0.0501 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1070 2.0884 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -4.4008 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 -3.9764 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7524 -4.5371 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 3.6554 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 5.2211 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 3.6780 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7288 3.8384 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -0.4830 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3911 3.9363 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 -1.0842 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9791 -4.8701 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0480 -1.7130 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -3.4644 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0439 -3.2713 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4902 -5.1687 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 3.5628 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5348 2.4639 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 -2.4840 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 29 1 0 0 0 0
2 58 1 0 0 0 0
3 30 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 20 2 0 0 0 0
7 25 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
8 48 1 0 0 0 0
9 30 1 0 0 0 0
9 56 1 0 0 0 0
9 57 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 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 14 1 0 0 0 0
13 16 2 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 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 23 1 0 0 0 0
23 25 2 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 31 1 0 0 0 0
27 50 1 0 0 0 0
28 32 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C23H26N6O3/c1-29-8-7-14-10-20(32-2)19(9-16(14)12-29)27-23-25-11-17(21(24)31)22(28-23)26-18-6-4-3-5-15(18)13-30/h3-6,9-11,30H,7-8,12-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28)
4.3 InChlKey
BNZFLUIBCNIAJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1)NC3=NC=C(C(=N3)NC4=CC=CC=C4CO)C(=O)N)OC
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
