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
5.3551 -0.5136 -1.0355 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9921 -3.4603 -2.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6541 0.0350 2.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4914 5.0195 -2.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 -3.2699 1.5750 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.3677 -5.0900 -0.5445 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 2.4854 -1.1613 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5014 0.7766 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 5.2759 -0.9702 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 2.6489 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2365 -2.8748 0.2674 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8850 -4.6938 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 -5.4737 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8863 -3.3277 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6875 -2.3687 -2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6049 -2.6358 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2444 -1.8452 -2.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8334 -3.8240 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3494 -1.8211 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7575 -1.4518 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 -1.4465 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2524 -2.4935 2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6279 -1.3073 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 -6.0325 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5225 -0.5791 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 -0.4951 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5164 -1.0918 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5110 0.8108 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1712 0.2140 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 1.1653 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 0.1143 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4212 1.4856 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 2.0674 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 3.1735 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3944 2.7708 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 3.4007 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3084 1.6070 2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5762 4.5959 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 2.8922 2.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4767 4.6651 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 1.9328 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 2.3104 3.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1964 6.6489 -1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3324 -2.9569 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 -4.9539 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5449 -4.9705 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9942 -5.3150 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2725 -6.5440 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9100 -3.7186 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2141 -4.1872 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9409 -2.8740 -3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3796 -1.5232 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4418 -1.9710 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5401 -3.3893 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5930 -2.6347 -3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1993 -0.9995 -3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 -1.4255 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8175 -2.7993 3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3394 -2.6208 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9123 -1.4655 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8863 -6.1633 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 -5.6769 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -6.9911 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9059 -0.7567 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 -1.8252 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2975 1.5430 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 0.4211 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 3.0001 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5512 0.7260 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 1.1949 3.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 3.4364 2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 5.2570 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5054 2.4292 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 0.8744 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 2.3643 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 2.4068 4.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 6.6915 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 7.2878 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0242 7.0149 -2.0106 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-[(2S)-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)/t29-/m0/s1
4.3 InChlKey
CDOOFZZILLRUQH-LJAQVGFWSA-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
CC1=C(C=CC=C1NC(=O)C2=CC3=C(S2)CCCC3)C4=CN(C(=O)C(=N4)NC5=CC=C(C=C5)[C@H]6C(=O)N(CCN6C)C)C
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
