3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95100 0 1 0 0 0 0 0999 V2000
-1.8258 0.6974 2.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7199 -2.8045 -0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3432 2.3145 -1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8981 0.5708 -0.5274 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1681 0.2417 0.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 -0.5056 0.9222 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3549 -0.5779 -0.8368 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1131 2.2037 -0.7521 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 -1.0634 0.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 -0.8186 -0.2447 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 1.1006 0.1614 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1600 -0.0603 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4960 0.4437 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3563 0.3423 -2.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3239 0.7990 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7427 0.0133 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1062 1.7149 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4560 -0.6627 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6107 1.4759 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9609 -0.9023 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 -1.2770 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 1.2194 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9760 -0.2949 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7853 -1.5002 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 0.9965 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 0.0105 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 -0.2692 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 -1.4134 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 0.6068 1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5660 0.2023 -0.6250 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4552 -2.0235 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1272 -0.0187 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0369 0.0977 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4409 -1.6815 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3752 1.6628 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 0.3385 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -0.8056 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0047 1.3697 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1236 -2.6766 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5123 -2.4968 -2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3532 0.8210 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -0.2168 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7490 1.8687 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9076 3.6430 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 -2.6851 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0999 -1.1158 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8149 1.4339 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3016 -0.2747 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9099 1.2651 -2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3943 -0.4450 -3.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6010 0.6326 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5642 1.8501 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5543 -0.0977 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3970 2.6187 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2895 1.9064 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6543 -0.6217 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9968 -1.5290 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4024 1.4484 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1225 2.3611 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7312 -1.8121 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7792 -1.1054 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 -1.2454 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7682 -2.1649 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1618 2.1309 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1567 1.4194 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1335 -0.1879 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 -1.6969 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -2.3994 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8916 1.8549 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1934 0.9617 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3052 -0.9646 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6433 -2.1327 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 1.5007 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3462 -0.1849 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4796 -2.2931 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2900 0.4899 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2093 -0.9505 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9095 1.0240 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0560 -2.8801 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4578 -2.1117 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6102 -3.6586 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4546 -2.5215 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6167 -1.8847 -2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7705 -3.5262 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1020 0.5147 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7519 0.5880 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2358 1.9076 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -2.0353 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5450 2.9319 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8280 4.1507 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1458 3.8378 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5986 4.0530 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 -2.4064 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 -1.9462 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9555 -3.6566 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 34 1 0 0 0 0
2 45 1 0 0 0 0
3 35 2 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
6 71 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 35 1 0 0 0 0
8 38 1 0 0 0 0
8 44 1 0 0 0 0
9 37 1 0 0 0 0
9 42 1 0 0 0 0
9 88 1 0 0 0 0
10 32 2 0 0 0 0
10 42 1 0 0 0 0
11 42 2 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 24 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 25 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 34 1 0 0 0 0
28 72 1 0 0 0 0
29 36 2 0 0 0 0
29 73 1 0 0 0 0
30 33 1 0 0 0 0
30 35 1 0 0 0 0
30 74 1 0 0 0 0
31 39 1 0 0 0 0
31 40 1 0 0 0 0
31 75 1 0 0 0 0
32 38 1 0 0 0 0
33 41 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 37 2 0 0 0 0
36 37 1 0 0 0 0
36 78 1 0 0 0 0
38 43 2 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
39 81 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
43 89 1 0 0 0 0
44 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
45 93 1 0 0 0 0
45 94 1 0 0 0 0
45 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzamide
4.2 InChl
InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25?,26?,28-/m1/s1
4.3 InChlKey
SXNJFOWDRLKDSF-XKHVUIRMSA-N
4.4 Canonical SMILES
CCC1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C
4.5 lsomeric SMILES
CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)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
