3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
3.3474 -4.5626 0.1022 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 3.0266 -1.5461 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 2.2088 -0.2723 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1727 3.7017 0.5210 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8667 1.8392 1.5559 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1568 0.6337 0.2740 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2439 2.4503 -0.5063 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 1.9872 0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6622 1.3905 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 1.7295 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2595 -0.4877 -0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1166 -0.1736 0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4866 -2.7590 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 1.5179 0.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8356 0.5768 -0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2586 2.6231 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0318 1.3829 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 1.0705 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0218 0.0701 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 1.1452 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 0.8515 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 -0.9284 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 -2.3552 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 -3.2193 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 -4.5857 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6983 -4.0942 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -5.0398 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 0.6723 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7473 -0.2823 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 2.9823 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 2.4006 -0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 1.8859 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0123 0.2369 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 0.7386 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1017 0.9002 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 -0.5580 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 -0.5311 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -2.8810 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -5.2955 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -6.1038 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
6 17 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 31 1 0 0 0 0
10 20 2 0 0 0 0
10 21 1 0 0 0 0
11 21 2 0 0 0 0
11 22 1 0 0 0 0
12 20 1 0 0 0 0
12 22 2 0 0 0 0
13 23 2 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
26 27 2 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
4.3 InChlKey
QCZAWDGAVJMPTA-RNFRBKRXSA-N
4.4 Canonical SMILES
CC(C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)NC(C)C(F)(F)F
4.5 lsomeric SMILES
C[C@H](C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)N[C@H](C)C(F)(F)F
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
