3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-7.6269 -0.2899 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 -2.4786 0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 3.0797 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1100 -0.8035 0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 1.3007 -0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 0.7404 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5701 0.0780 -0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1966 -0.6648 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6813 3.0998 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 2.2520 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 -1.8779 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 -3.2188 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 -1.7312 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 -4.0941 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8570 -3.1365 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -1.1030 -0.4055 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6305 0.4995 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 -1.3384 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -0.0019 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5403 1.5530 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4231 -1.4278 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8038 -1.7528 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9288 -1.7740 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5045 -0.6732 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5096 -0.5537 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0657 0.5104 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0016 2.8324 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8637 2.4263 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8938 2.0218 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1498 1.2089 -1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9243 -1.2469 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6067 1.3882 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 -0.3439 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 1.8177 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 0.9516 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 0.0928 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 -0.7733 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 3.4309 1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 -1.9402 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 -3.1622 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2158 -3.6669 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 -1.4132 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 -1.0250 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 -4.8085 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 -4.6725 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8079 -3.3387 2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -3.2535 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8730 -1.9787 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1188 -0.4365 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7137 -2.1206 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2006 -2.3620 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5225 -0.9290 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7310 -2.0663 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2052 -2.5966 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7091 -2.5422 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1228 -2.2052 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1070 -0.3141 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3246 -1.3644 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9202 -0.8917 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7088 0.1625 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3016 1.2905 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8858 0.9476 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6205 3.7205 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7845 3.0450 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6261 3.0135 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8993 2.0847 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 0.3358 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4118 1.9936 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9746 1.6497 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5721 0.8782 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2688 3.2384 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 1.2396 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3773 -0.2696 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 -1.7741 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3781 2.8307 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9781 3.4008 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0814 4.4705 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 31 2 0 0 0 0
3 34 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 17 2 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 21 1 0 0 0 0
8 31 1 0 0 0 0
8 67 1 0 0 0 0
9 27 1 0 0 0 0
9 29 2 0 0 0 0
10 29 1 0 0 0 0
10 32 1 0 0 0 0
10 71 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
20 27 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 33 1 0 0 0 0
32 34 2 0 0 0 0
32 36 1 0 0 0 0
33 35 2 0 0 0 0
33 37 1 0 0 0 0
34 35 1 0 0 0 0
35 72 1 0 0 0 0
36 37 2 0 0 0 0
36 73 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
4.2 InChl
InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
4.3 InChlKey
XQVVPGYIWAGRNI-JOCHJYFZSA-N
4.4 Canonical SMILES
CCC1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C
4.5 lsomeric SMILES
CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)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
