3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-1.1818 -3.2187 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 1.6210 0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 1.4429 0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 1.5687 0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -0.5361 -0.1792 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1549 -0.4506 -0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0270 -2.4924 -0.4211 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5209 1.0195 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 0.7641 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 2.0811 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8576 1.7490 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0299 0.8769 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 0.7969 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0138 1.4949 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2224 1.0748 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 -1.0916 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1761 -3.2941 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 -3.4063 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6196 0.4601 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6579 0.3109 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7652 -0.0056 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 0.2656 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 2.8138 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 2.6338 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7410 2.2779 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 2.5127 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 2.6219 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 2.4498 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2133 0.7855 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7642 2.2900 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1348 0.9719 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3886 0.5674 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0152 1.8172 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3082 0.3350 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8329 -2.9223 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 -3.2834 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9352 -4.3351 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 -3.9643 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2765 -2.4523 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 -3.9981 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 12 2 0 0 0 0
4 13 1 0 0 0 0
5 13 2 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 16 2 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-methoxy-2-N-methyl-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine
4.2 InChl
InChI=1S/C11H22N6O/c1-5-7-12-9-14-10(13-8-6-2)16-11(15-9)17(3)18-4/h5-8H2,1-4H3,(H2,12,13,14,15,16)
4.3 InChlKey
FJNLCHNQVJVCPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC1=NC(=NC(=N1)N(C)OC)NCCC
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
