3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 84 0 1 0 0 0 0 0999 V2000
5.3822 0.3961 1.0842 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 2.5560 -2.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5874 0.2015 -2.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 -5.1352 1.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6806 3.8392 1.3185 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.2902 4.6546 -1.3417 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -2.5291 1.1577 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4724 -0.7031 -0.8428 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4569 -5.3092 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -2.6087 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2127 2.9507 0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8910 5.2446 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0309 5.5561 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9484 3.1402 1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7679 2.0784 2.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6286 2.5767 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 1.5617 2.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7601 3.3602 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3664 1.7710 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7989 1.2985 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8406 1.4905 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3136 3.5694 2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6137 1.3678 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 5.1012 -2.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5103 0.6162 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8421 0.5314 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4990 1.1145 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5021 -0.8036 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 -0.2204 0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 -1.1795 0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4825 0.0118 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -1.3517 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 -1.9998 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 -3.1913 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3402 -2.6407 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -3.3380 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 -1.3445 -2.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5910 -4.6570 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 -2.6337 -2.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 -4.6367 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5935 -2.0031 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 -1.9857 -3.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2310 -6.7172 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3088 3.0456 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 5.9027 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9488 5.4511 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2252 6.5830 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 5.4755 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9758 3.5212 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2880 3.9905 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0483 2.4933 3.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4486 1.2405 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4527 1.9310 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5528 3.4005 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6875 2.3168 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2843 0.6561 3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1040 2.5518 2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4004 3.7081 2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 4.2358 3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8753 1.6178 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3342 6.0524 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 4.3751 -3.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7626 5.2390 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8914 0.8095 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 1.8517 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2919 -1.5415 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 -0.4487 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5573 -3.0780 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5465 -0.7462 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -0.8740 -3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 -3.1279 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 -5.2098 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5101 -2.5360 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6460 -0.9753 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -2.4787 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 -1.9820 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 -6.8209 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1631 -7.2732 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -7.1315 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 25 1 0 0 0 0
2 18 2 0 0 0 0
3 31 2 0 0 0 0
4 38 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 30 1 0 0 0 0
7 34 1 0 0 0 0
7 68 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 69 1 0 0 0 0
9 38 1 0 0 0 0
9 40 1 0 0 0 0
9 43 1 0 0 0 0
10 34 2 0 0 0 0
10 36 1 0 0 0 0
11 18 1 0 0 0 0
11 21 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 19 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 20 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 2 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
27 29 2 0 0 0 0
27 65 1 0 0 0 0
28 30 2 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
32 33 1 0 0 0 0
32 37 2 0 0 0 0
33 35 2 0 0 0 0
33 41 1 0 0 0 0
34 38 1 0 0 0 0
35 36 1 0 0 0 0
35 39 1 0 0 0 0
36 40 2 0 0 0 0
37 42 1 0 0 0 0
37 70 1 0 0 0 0
39 42 2 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
4.2 InChl
InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)
4.3 InChlKey
CDOOFZZILLRUQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1NC(=O)C2=CC3=C(S2)CCCC3)C4=CN(C(=O)C(=N4)NC5=CC=C(C=C5)C6C(=O)N(CCN6C)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
