3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-3.4910 2.5573 0.4835 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0451 -0.6913 -0.3966 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 0.3224 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 -1.8971 -0.7288 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0086 -0.8873 -0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 -3.0548 -1.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8835 1.5060 -1.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8188 0.4604 0.0098 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1534 1.1760 -1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 0.0920 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 0.5027 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 2.9325 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8592 -0.5821 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 0.2396 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 -0.8416 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9822 -0.4342 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 -0.7584 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9009 -1.5630 2.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2970 0.1861 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 -1.8897 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 1.3447 0.7709 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2267 1.2797 2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 1.4606 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 0.8919 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 2.0686 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 0.4691 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 3.0773 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0473 3.1561 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 3.6632 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 -1.4869 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 -0.8978 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9567 0.5469 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0485 -0.6418 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3118 -0.8443 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 -2.2192 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 -2.1958 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0599 1.3645 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2503 1.3189 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7349 0.3615 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8036 2.1396 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 -3.0946 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 -3.8354 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 20 2 0 0 0 0
5 19 2 0 0 0 0
5 20 1 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 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 21 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)/t9-,10?,13+/m0/s1
4.3 InChlKey
YFONKFDEZLYQDH-BOURZNODSA-N
4.4 Canonical SMILES
CC1CC2=C(C1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C
4.5 lsomeric SMILES
C[C@H]1CC2=C([C@@H]1NC3=NC(=NC(=N3)N)C(C)F)C=C(C=C2)C
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
