3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 0 0 0 0 0 0999 V2000
5.8036 3.0946 -0.0648 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1499 -4.9152 -0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8000 2.3402 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8777 4.5468 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7780 0.8880 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 -1.0978 0.1352 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4350 1.9971 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 -3.3480 0.4947 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4275 -1.5231 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 -3.6459 0.4653 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8290 0.2682 -0.6529 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 -1.7944 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 0.0405 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4067 0.8734 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3967 -1.0451 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 -0.0109 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 -1.9231 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0790 1.9167 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9719 0.0821 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2412 2.8039 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1333 0.9699 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 -1.6636 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5420 2.8440 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 -3.0222 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -0.8684 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3058 -3.5858 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 -1.4321 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 -2.7908 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 -5.2852 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 -2.8137 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8166 2.5160 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 2.6321 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8985 1.2957 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 3.1420 2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 2.8126 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2867 3.6329 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6823 -1.0821 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 0.9601 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0210 3.2973 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6939 1.9608 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 -3.0675 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9349 -0.4522 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 1.4217 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 1.6083 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2375 -1.7339 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1890 -0.5904 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4094 -0.4424 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 0.6247 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0068 -2.6143 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4828 -2.5192 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3179 1.4652 -1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2378 2.6000 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8119 -0.6093 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2747 -0.5043 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9397 3.3792 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4618 3.5244 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0139 0.3345 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8878 1.4292 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4431 2.2432 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7928 3.5801 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3107 3.3815 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 -3.6620 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 0.1867 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4140 -0.7877 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 -4.3543 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 -6.3715 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -4.8195 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 -5.0002 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 1.4301 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 4.2360 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 2.8461 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 2.8185 3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3603 3.8890 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9790 2.3427 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1900 2.4295 3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5088 4.6821 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8030 0.5492 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 -0.0575 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 4.0763 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 1.7007 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4695 -3.6912 0.3782 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 31 1 0 0 0 0
1 32 1 0 0 0 0
2 26 1 0 0 0 0
2 29 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
8 65 1 0 0 0 0
9 30 1 0 0 0 0
9 37 2 0 0 0 0
10 30 2 0 0 0 0
10 41 1 0 0 0 0
11 33 1 0 0 0 0
11 37 1 0 0 0 0
11 77 1 0 0 0 0
12 37 1 0 0 0 0
12 41 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
24 62 1 0 0 0 0
25 27 2 0 0 0 0
25 63 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
31 69 1 0 0 0 0
32 33 1 0 0 0 0
32 36 2 0 0 0 0
33 38 2 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 39 1 0 0 0 0
36 76 1 0 0 0 0
38 40 1 0 0 0 0
38 78 1 0 0 0 0
39 40 2 0 0 0 0
39 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
4.3 InChlKey
MGGBYMDAPCCKCT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC
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
