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
-1.6102 -3.7318 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9462 -0.2803 2.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0861 3.8538 0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9701 1.4137 -1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 -0.2464 1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 1.7936 0.7336 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 -1.9132 0.8502 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 1.9629 -0.8135 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1467 0.3436 0.5166 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6777 -1.5943 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0119 -0.4804 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 -2.5137 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 2.4335 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 0.2515 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 1.5129 2.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 -1.6000 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9974 -2.7398 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 2.6232 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 -0.7974 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 -2.4441 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 -2.2951 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4130 0.5569 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7110 -1.4186 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 -2.3219 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 2.6744 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2143 -2.0169 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 1.3022 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8855 -0.6733 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -2.0486 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8787 -2.4154 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 -1.8969 -2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8237 0.6871 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0720 2.8556 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5893 -1.8673 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2473 -2.2633 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 -1.9898 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 3.9870 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 1.8904 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4729 4.1555 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 2.0589 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4750 3.1915 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 0.2031 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -2.0328 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0195 -0.3662 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 -0.1615 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 3.3532 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 2.7198 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 1.2295 3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 2.0211 3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 -2.6318 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -1.2283 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7401 -3.8040 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 -2.5598 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 0.9601 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 1.0480 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7703 -2.4770 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 -2.4489 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9310 2.0968 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 3.6452 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5256 2.3609 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8455 -1.1580 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 -1.9555 -3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 -2.6437 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 -1.6830 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 -1.6521 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6480 -2.3618 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1665 -1.8714 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 4.7488 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9188 1.0112 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7415 2.3347 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 5.0380 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 1.3115 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4145 3.3231 1.0105 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,9aS)-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-XZWHSSHBSA-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([C@H]2CN(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
