3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 98 0 1 0 0 0 0 0999 V2000
-9.9184 0.7950 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 -2.0027 3.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7593 6.5866 -1.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2199 -2.1920 -1.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3422 -0.0757 0.9942 N 0 0 3 0 0 0 0 0 0 0 0 0
-6.5780 -0.6140 -1.1438 N 0 0 1 0 0 0 0 0 0 0 0 0
3.3036 -1.6962 1.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 5.6854 -0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 -4.2789 -2.1008 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0557 0.0802 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4943 -0.1117 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1925 1.0974 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5871 -1.2791 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9951 1.2308 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3747 -1.1525 -2.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0847 -0.5663 2.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8003 0.1525 -1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 0.2277 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8053 -2.0344 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0584 -0.7473 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7554 0.0229 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0237 0.4470 3.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 1.5251 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 -0.4250 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 1.8474 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 -2.1402 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 0.8723 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 -1.4220 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 3.1763 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8639 0.6988 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3416 -2.6741 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6150 4.2933 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 5.6577 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 7.0406 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7661 5.2080 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2738 -3.7336 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5302 7.0474 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2657 5.2573 -1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 -4.9903 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7738 -3.3211 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7751 -5.9165 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 -5.5497 -1.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 -5.5744 1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 -6.4521 -3.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 0.4488 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8533 0.0452 -2.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 2.0775 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8840 0.8298 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 -1.7535 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 -1.9617 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7858 1.9720 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3326 1.6709 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6620 -2.1335 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 -0.7900 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1432 -0.7197 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 -1.5388 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2973 -0.1626 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6234 1.2237 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7269 -2.3866 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 -2.2550 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0399 -2.6783 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0589 -1.0155 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2785 0.3964 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 0.5566 3.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 1.4331 2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 0.1276 4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2687 2.2894 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 -2.2550 2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3710 -2.4445 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 -2.8781 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 1.1266 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7292 1.3162 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4341 1.0705 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1985 -0.3358 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3274 -1.1800 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 -2.1452 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2722 -3.0630 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 6.2589 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 6.0983 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 7.3794 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5191 7.7444 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2424 5.8343 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4238 4.1754 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 8.0674 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0957 6.4256 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8215 4.5740 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4627 4.9589 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 -6.9167 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -4.0322 -3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2198 -4.8467 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 -6.3800 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 -5.9893 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5924 -6.0260 -3.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -7.4420 -2.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2247 -6.5895 -3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 28 2 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
4 40 2 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
7 75 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 40 1 0 0 0 0
9 42 1 0 0 0 0
9 89 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 45 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 22 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 21 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
23 25 1 0 0 0 0
23 67 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
29 32 3 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 36 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 37 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 38 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 41 1 0 0 0 0
39 43 1 0 0 0 0
41 42 2 0 0 0 0
41 88 1 0 0 0 0
42 44 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
44 93 1 0 0 0 0
44 94 1 0 0 0 0
44 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
4.2 InChl
InChI=1S/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)
4.3 InChlKey
XQFINGFCBFHOPE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1CCC(CC1)N(C)CCOC)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C#CCN4CCOCC4
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
