3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-0.7712 -3.2115 0.3570 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 1.3272 0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 1.2414 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -0.7720 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 1.0915 -0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0660 -0.8927 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 0.2040 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 0.7472 0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4372 1.2770 -1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5524 -0.5518 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 1.7828 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1983 0.5776 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 0.4489 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 -1.4342 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 0.3762 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6958 1.3275 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8856 -3.5391 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5245 -0.5234 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 -0.0853 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 0.8171 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5080 1.8197 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 2.0032 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 -1.3123 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8595 -1.0643 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3683 0.1184 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1347 2.1198 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5616 1.3745 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 2.6742 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 2.3315 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 2.1040 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4833 -0.2846 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6959 -0.2487 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7834 1.9900 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 1.9552 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6310 0.7681 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 -3.1392 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9939 -3.0948 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 -4.6196 -0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 12 1 0 0 0 0
3 13 2 0 0 0 0
4 12 2 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-ethyl-2-N-(3-methylbutan-2-yl)-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C11H21N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
4.3 InChlKey
IKYICRRUVNIHPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=NC(=NC(=N1)SC)NC(C)C(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
