3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 0 0 0 0 0 0999 V2000
-2.2079 3.3801 0.2683 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6039 -5.6577 -1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 3.2307 1.5894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 3.1449 -0.9192 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 3.4630 -1.8813 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 0.3026 1.7542 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4206 -3.0303 -0.6933 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3160 -1.3835 0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 0.6825 0.9977 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6100 0.9817 0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5493 -1.0334 -0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8396 2.8270 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6233 1.0292 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7519 2.0113 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 1.1363 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4124 3.4301 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9973 2.5865 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9486 -0.3928 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9423 -1.2712 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 -0.8389 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 -0.4791 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2768 -0.8178 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8600 4.8332 -2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2644 -2.5748 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 -1.7679 2.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 0.3224 2.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5990 -2.1214 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5928 -2.9999 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3975 -0.1523 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -1.7572 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6226 -3.4719 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6252 -4.1043 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 0.1751 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 -4.6010 -2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3719 -5.2003 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 0.5496 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6214 2.3485 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6553 1.7199 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 -0.7256 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0523 1.6316 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 5.0286 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8648 -0.7949 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 0.3616 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 1.3913 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 2.0136 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6956 1.7496 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 0.7546 -2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 0.5144 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5598 3.8122 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2702 4.0765 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 2.6130 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 2.9272 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 -1.6650 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3205 -0.0179 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0964 -0.1923 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6964 4.8666 -3.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 5.2622 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 5.4778 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 -3.2790 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -2.5376 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8613 -1.5586 3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 -2.2340 3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 1.2864 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 -0.2198 2.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 0.5521 3.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 1.2347 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6321 -2.4558 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8430 -4.0165 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 -2.6636 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 -3.8211 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 -4.5109 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3476 -3.7482 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1707 -5.0113 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 -4.2451 -3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 -4.8481 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1192 -6.0542 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8953 -1.6367 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6651 2.5242 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0272 5.7283 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 5.1509 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 5.1942 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3504 -1.7675 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7219 0.2757 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 37 1 0 0 0 0
1 41 1 0 0 0 0
2 34 1 0 0 0 0
2 35 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
6 66 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 29 1 0 0 0 0
8 30 2 0 0 0 0
9 29 2 0 0 0 0
9 33 1 0 0 0 0
10 33 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 30 1 0 0 0 0
11 33 2 0 0 0 0
12 37 2 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 2 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
31 34 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 35 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 38 1 0 0 0 0
36 39 2 0 0 0 0
38 40 2 0 0 0 0
39 42 1 0 0 0 0
39 77 1 0 0 0 0
40 43 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 43 2 0 0 0 0
42 82 1 0 0 0 0
43 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-4-(2-methylsulfonylbenzimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
4.2 InChl
InChI=1S/C31H40N8O3S/c1-31(2,21-23-9-5-6-10-24(23)22-13-15-37(3)16-14-22)36-27-33-28(38-17-19-42-20-18-38)35-29(34-27)39-26-12-8-7-11-25(26)32-30(39)43(4,40)41/h5-12,22H,13-21H2,1-4H3,(H,33,34,35,36)
4.3 InChlKey
PGTXVGREXBMCCY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5S(=O)(=O)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
