3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
-0.3340 1.7228 -1.0363 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5383 0.9737 1.0395 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 2.6382 -0.2006 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 2.4480 1.8276 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.9214 1.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9814 2.3233 -1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3524 -2.5173 -0.4373 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 -0.4842 -0.6971 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1829 1.6136 -0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 0.0302 -1.3310 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -3.2722 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -3.5145 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2824 -1.1062 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 -3.2148 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9772 -4.3455 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 -0.4461 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3037 1.1505 -2.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 0.9272 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 0.6252 -2.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 0.8564 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4342 1.2610 -1.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7542 -0.1488 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4494 1.7281 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 -0.0525 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2250 -0.7622 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1448 -0.1876 3.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 0.8324 3.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 -2.7640 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 -4.2385 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1291 -2.5604 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7414 -4.0274 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -4.2984 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 -2.9182 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8045 -3.0549 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 -5.3281 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 -3.8424 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -4.4967 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3218 -0.9312 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 0.4813 -3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1543 2.1363 -3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 -0.3770 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 0.5489 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5436 0.5965 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1915 -1.1416 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2401 -0.7992 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 -1.5901 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4954 -0.4800 3.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3716 1.5493 3.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 21 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
8 20 1 0 0 0 0
9 18 1 0 0 0 0
9 20 2 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(furan-2-ylmethyl)-3-[4-[methyl(propyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
4.2 InChl
InChI=1S/C17H21F3N4O2S/c1-3-7-24(2)14-10-13(17(18,19)20)22-16(23-14)27-9-6-15(25)21-11-12-5-4-8-26-12/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,21,25)
4.3 InChlKey
LZHSWRWIMQRTOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(C)C1=NC(=NC(=C1)C(F)(F)F)SCCC(=O)NCC2=CC=CO2
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
