3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-3.8255 -0.8441 -0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8884 1.7306 -0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 -1.1197 -0.5069 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8566 1.2716 -0.6658 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -2.3842 0.8810 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5310 0.1539 -1.8714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 -0.1951 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8795 0.9030 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5709 -0.6080 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 0.7009 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8100 -1.6999 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 -0.0260 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 -1.4935 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3821 -0.0044 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4347 2.2204 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2935 -3.1014 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 -0.9215 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 -0.9998 -2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2144 3.2834 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 2.9868 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0689 -1.1350 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 1.1829 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 0.0992 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 0.8715 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3535 -0.8112 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -2.3446 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 2.4780 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 -3.2985 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 -3.2920 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5224 -3.8334 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9257 -0.8956 -0.6242 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -0.0777 0.6969 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0513 -1.8487 0.5817 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7357 -1.6561 -2.5124 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9897 -1.4381 -2.6439 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0620 -0.0270 -2.7085 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8912 4.3088 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0762 3.7768 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 2.1409 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -3.1910 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -2.4295 1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8212 1.0464 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0054 -0.7001 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
3 23 1 0 0 0 0
4 22 1 0 0 0 0
4 23 2 0 0 0 0
5 21 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 23 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 21 1 0 0 0 0
14 22 2 0 0 0 0
15 19 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
22 39 1 0 0 0 0
M ISO 6 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
5-[[8-[bis(trideuteriomethyl)amino]-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)/i2D3,3D3
4.3 InChlKey
AIOWJIMWVFWROP-XERRXZQWSA-N
4.4 Canonical SMILES
CC1=CC(=C2C=CC=NC2=C1N(C)C)CC3=CN=C(N=C3N)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C1=C2C(=C(C=C1C)CC3=CN=C(N=C3N)N)C=CC=N2)C([2H])([2H])[2H]
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
