3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-0.4483 -3.4648 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 -1.6125 2.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 3.9927 1.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6732 0.2082 -2.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 -0.6330 1.1021 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7142 1.6911 1.6775 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2086 -1.5271 1.1102 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 2.7937 0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3459 0.3931 1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1411 -1.7958 0.2571 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1385 -0.2524 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7268 -2.3538 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 1.7468 2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 -0.6992 2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 0.4430 3.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 -1.4941 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 -2.0019 1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0210 2.9027 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7796 -1.0422 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 -1.6279 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8416 -1.9806 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0989 0.3142 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7688 -1.9783 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 -0.9080 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 3.9456 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6505 -1.5978 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 0.7345 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0772 -1.5581 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7239 -0.5319 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4158 -2.7048 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -0.8739 -1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3964 -0.2017 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 3.5711 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0098 -1.9505 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7683 -3.0465 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5638 -2.6700 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 3.2451 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 3.5495 -1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5555 2.8977 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3681 3.2019 -2.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 2.8760 -1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1162 0.6006 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -2.6005 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 -0.4754 2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7395 0.3991 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9662 2.5683 3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 1.9781 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5293 0.2078 3.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 0.5183 3.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1624 -2.3894 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6659 -0.7421 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5402 -3.0943 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9319 -1.5883 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4554 1.9062 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 1.0571 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 -3.0380 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 -0.6015 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 4.6605 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 4.4414 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 1.7942 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8435 -2.2922 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 0.0281 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 -3.0207 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 -0.5687 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6504 -1.6665 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2005 -3.6067 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6167 -2.9363 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 3.2555 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 3.7986 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7137 1.1763 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4651 2.6414 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3536 3.1827 -3.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4328 2.6031 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 2 0 0 0 0
3 18 2 0 0 0 0
4 32 1 0 0 0 0
4 70 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 11 1 0 0 0 0
9 42 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 19 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 26 1 0 0 0 0
21 30 2 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
23 28 2 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
24 57 1 0 0 0 0
25 33 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 31 1 0 0 0 0
26 34 2 0 0 0 0
27 32 2 0 0 0 0
27 60 1 0 0 0 0
28 32 1 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
29 62 1 0 0 0 0
30 35 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
33 37 2 0 0 0 0
33 38 1 0 0 0 0
34 36 1 0 0 0 0
34 65 1 0 0 0 0
35 36 2 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 39 1 0 0 0 0
37 68 1 0 0 0 0
38 40 2 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
39 71 1 0 0 0 0
40 41 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
4.2 InChl
InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30?/m0/s1
4.3 InChlKey
HQWTUOLCGKIECB-UFXYQILXSA-N
4.4 Canonical SMILES
C1CN(C2CN(C(=O)C(N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6
4.5 lsomeric SMILES
C1CN(C2CN(C(=O)[C@@H](N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6
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
