3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
3.0457 3.2449 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7121 -3.4868 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4303 2.4645 0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 -2.2443 -0.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 0.0956 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 -1.0107 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 2.0890 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9840 -2.1790 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6755 3.2278 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3483 -3.3531 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 2.1591 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -2.4406 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3526 1.4244 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1758 -1.6141 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 1.8300 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 2.7177 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3737 -1.8032 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -2.6135 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8187 4.1243 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 -4.1733 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 3.8466 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9222 -3.7800 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 1.9354 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6634 -2.3393 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1806 1.2753 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 -0.9913 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5557 1.3913 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 0.2031 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3558 0.5072 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6520 3.9579 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2567 -0.7006 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -4.2487 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5264 0.9673 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6504 -0.9168 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1993 5.0034 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 -5.0815 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2320 4.5320 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6598 -4.4041 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 3.2618 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 2.7625 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4671 1.8529 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0412 1.0117 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 -3.1988 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 -2.3054 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8892 -1.4319 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 -3.0090 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0696 2.3438 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3399 0.1937 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
1 30 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
3 39 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
4 46 1 0 0 0 0
5 25 2 0 0 0 0
5 26 1 0 0 0 0
6 26 2 0 0 0 0
6 28 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 29 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N,4-N-bis(2-methyl-1H-indol-5-yl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C22H20N6/c1-13-9-15-11-17(3-5-19(15)24-13)26-21-7-8-23-22(28-21)27-18-4-6-20-16(12-18)10-14(2)25-20/h3-12,24-25H,1-2H3,(H2,23,26,27,28)
4.3 InChlKey
SYWHWWKOIJCMKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(N1)C=CC(=C2)NC3=NC(=NC=C3)NC4=CC5=C(C=C4)NC(=C5)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
