3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
-7.6956 -0.2178 -1.1839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 1.7703 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 1.9069 -0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6378 0.0903 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 0.7882 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4391 -0.3886 0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 -1.1157 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 1.0513 -0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9752 0.9009 0.8127 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6687 -1.8012 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3304 -2.3287 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7191 -0.2957 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 0.4731 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1194 -1.4438 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 -2.2244 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 -2.4491 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -0.0636 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7665 0.6453 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -1.9114 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5178 1.1510 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1358 -1.2789 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9440 0.9600 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5749 -1.3918 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 2.9643 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1797 0.4112 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0053 0.1988 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2594 0.3305 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8209 -0.5415 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5113 0.8095 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -0.4984 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 1.3991 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -0.2589 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3712 1.6385 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4079 0.7200 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 -2.4089 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1178 -3.3412 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 -1.8094 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6305 -1.8769 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6772 -3.3150 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8085 -2.2755 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9483 -2.0710 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7267 -3.5365 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6036 -2.9641 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5111 1.1306 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1743 2.1459 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5188 -1.9869 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0975 -1.5666 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9676 1.1486 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5862 1.7107 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5872 -1.2789 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9409 -2.4003 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 2.9132 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8304 3.8423 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 3.0247 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2022 -1.5357 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9204 -0.4045 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4722 0.1837 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 2.0005 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 -1.3245 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3970 2.0477 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5235 1.3820 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3998 -0.8993 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9826 2.4721 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6152 -0.3106 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8166 1.4131 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8487 0.9115 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 3 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 18 2 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 17 2 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 19 1 0 0 0 0
7 26 2 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 34 1 0 0 0 0
9 61 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 25 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 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
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,1,4,4-tetramethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-5H-pyrazolo[4,3-h]quinazoline-3-carboxamide
4.2 InChl
InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
4.3 InChlKey
RXZMYLDMFYNEIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=CN=C(N=C2C3=C1C(=NN3C)C(=O)NC)NC4=CC=C(C=C4)N5CCN(CC5)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
