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
5.3823 0.3959 1.0841 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8844 2.5558 -2.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.2021 -2.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4938 -5.1356 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6802 3.8394 1.3185 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.2898 4.6543 -1.3419 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 -2.5293 1.1580 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 -0.7027 -0.8429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 -5.3091 0.6531 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7732 -2.6085 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2126 2.9508 0.2607 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8904 5.2446 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0303 5.5558 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9491 3.1391 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7683 2.0772 2.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6291 2.5759 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3219 1.5607 2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 3.3599 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3668 1.7704 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7992 1.2979 1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8407 1.4905 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3132 3.5698 2.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6138 1.3676 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 5.1006 -2.6561 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
-5.8422 0.5315 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4991 1.1146 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5022 -0.8034 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 -0.2204 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1607 -1.1795 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 0.0122 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 -1.3510 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -1.9992 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 -3.1914 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -2.6402 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 -3.3377 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2258 -1.3436 -2.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -4.6572 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 -2.6328 -2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5201 -4.6364 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5932 -2.0031 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1361 -1.9845 -3.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2310 -6.7172 0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3086 3.0459 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5807 5.9029 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9481 5.4512 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 6.5828 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 5.4752 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9765 3.5198 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2888 3.9895 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0488 2.4920 3.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4489 1.2393 2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4531 1.9299 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5535 3.3996 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6881 2.3159 3.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2845 0.6551 3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1037 2.5522 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3999 3.7087 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9067 4.2362 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8755 1.6177 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3339 6.0518 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 4.3745 -3.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 5.2384 -2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8915 0.8097 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 1.8517 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2921 -1.5413 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 -0.4488 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5574 -3.0782 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5464 -0.7460 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 -0.8730 -3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 -3.1269 -3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 -5.2095 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 -2.5367 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 -0.9754 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -2.4781 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -1.9806 -4.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2958 -6.8210 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -7.2729 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -7.1317 1.5437 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-[(2R)-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-/m1/s1
4.3 InChlKey
CDOOFZZILLRUQH-GDLZYMKVSA-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
