3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-2.4841 3.4400 0.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0264 -0.5104 -1.5239 N 0 0 3 0 0 0 0 0 0 0 0 0
5.2144 -1.7062 -0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7909 -2.2892 1.2171 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 2.9342 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9750 1.4493 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -1.0571 -2.3595 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 3.7953 0.4828 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3816 -1.6255 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 -1.1719 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 0.3497 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1160 -1.3056 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 -2.3184 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 -0.0662 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 -0.3452 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 0.0816 -1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 1.4796 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 2.0731 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7669 -0.2903 -2.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 1.2764 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 2.3412 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 0.9433 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 -1.6642 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7220 -3.6772 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4362 -2.3872 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 -2.5414 2.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0865 -2.0299 1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -3.0195 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4254 -4.0088 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5361 2.7155 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 2.2996 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 3.5504 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4271 3.2848 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 -2.4444 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4770 -2.0266 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0306 -0.3307 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2762 -0.7930 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8952 0.2993 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 1.7021 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -0.9724 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -0.4441 -3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 0.7314 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3747 0.7314 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0657 -0.9130 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4494 -4.4523 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7607 -2.9978 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 -3.0117 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2081 -1.6525 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1326 3.8736 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6077 -1.6719 2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0713 -3.3832 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8134 -2.8277 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0669 -1.1323 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8676 -1.9050 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3898 -2.8802 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 -3.3018 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 -5.0553 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2070 2.1665 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4067 -1.2455 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 -1.6961 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 4.4161 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6598 4.2492 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 2.9792 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 2.5503 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 33 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
5 49 1 0 0 0 0
6 20 2 0 0 0 0
6 30 1 0 0 0 0
7 16 1 0 0 0 0
7 59 1 0 0 0 0
7 60 1 0 0 0 0
8 30 2 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 23 2 0 0 0 0
13 24 2 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 38 1 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 31 1 0 0 0 0
22 43 1 0 0 0 0
23 28 1 0 0 0 0
23 44 1 0 0 0 0
24 29 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
31 32 2 0 0 0 0
31 58 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
4.2 InChl
InChI=1S/C25H31N7O/c1-30(2)12-13-31(3)23-15-24(33-5)21(14-19(23)26)29-25-27-11-10-20(28-25)18-16-32(4)22-9-7-6-8-17(18)22/h6-11,14-16H,12-13,26H2,1-5H3,(H,27,28,29)
4.3 InChlKey
HTNTZPBKKCORTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)N)N(C)CCN(C)C)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
