3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-0.6844 3.1280 -0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7645 1.0170 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8327 0.6863 0.7872 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5109 -0.4475 0.0365 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5676 0.0521 0.6975 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4105 -0.9524 0.9105 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5621 -1.8319 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2606 -2.1152 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 -1.0970 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2304 -2.5370 2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 -2.1912 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 -3.4330 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 0.2802 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4974 -1.3964 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 2.2935 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 2.8410 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 -3.7328 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 1.9701 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 2.8317 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5482 -2.7144 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 1.9730 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 0.6103 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3831 2.5219 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 0.3539 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -0.1978 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4571 1.7138 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 4.2389 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6475 -1.7822 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8618 -2.0828 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -0.7642 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 -3.6275 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -2.2706 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7519 -2.2379 3.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 -3.2684 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4371 -1.8765 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -1.6886 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 -4.2446 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 -0.6147 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 3.7813 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 2.3928 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 -4.7588 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3907 3.8503 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0494 -2.9477 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5877 2.2931 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4570 0.1668 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4013 3.5801 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.2471 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 2.1827 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 4.9352 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6554 4.4870 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8976 4.4062 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 -2.4114 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3617 -3.0384 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
1 42 1 0 0 0 0
2 13 1 0 0 0 0
2 15 2 0 0 0 0
3 13 2 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 6 2 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
4.2 InChl
InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
4.3 InChlKey
VUIRVWPJNKZOSS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(C)C
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
