3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
-2.9287 3.1049 0.2049 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3482 -0.0528 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 -1.8264 -0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6292 1.0244 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2113 -0.4264 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 0.4889 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 1.9474 0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4973 -2.0825 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 0.4693 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 -0.0582 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0545 -0.6385 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0358 -1.9944 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7594 -3.4540 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 -0.5248 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 0.8428 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8442 1.6954 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3706 -1.0354 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3770 2.5202 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0197 -1.3502 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1686 1.0519 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1749 1.1782 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -0.6218 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -0.7469 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4276 -2.5927 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -1.1907 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9263 -1.3347 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9632 1.9795 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1077 -2.2187 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 -2.7067 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9007 -0.9961 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 -3.5076 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 -3.6664 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2761 -4.2487 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2967 -1.7455 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3390 -0.5311 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3091 -1.5643 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8610 1.6916 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0963 3.3384 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0857 2.1991 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 14 1 0 0 0 0
5 15 2 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 16 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(3-methoxypropyl)-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)
4.3 InChlKey
DDUIUBPJPOKOMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NC1=NC(=NC(=N1)NCCCOC)SC
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
