3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-2.4459 2.7596 1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9177 0.2405 -2.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2662 -2.9320 1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8704 -2.5832 -1.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7369 -0.1388 -0.1778 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 1.4572 1.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 -1.3550 -0.4161 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 -0.9085 -1.7408 N 0 0 1 0 0 0 0 0 0 0 0 0
2.1722 -2.7601 -1.0547 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0788 3.4886 -0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6214 -0.8154 0.4984 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0340 0.0958 1.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6515 0.6466 0.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8678 1.7322 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -0.2425 -1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4979 -0.2000 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0169 -0.5413 2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 -1.0497 -2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3132 2.5047 2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 -2.3911 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 -0.8343 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 0.4214 -1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 2.8694 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1905 3.3495 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5196 -2.0924 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8832 -0.1640 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 2.7124 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 -3.8048 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 3.6783 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 -2.6804 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9613 -0.7518 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8309 3.0383 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6033 3.5206 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8185 -2.0101 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4544 -3.2743 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 4.1617 -2.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 3.9584 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 4.3061 -2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4459 -2.8410 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 -3.2143 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6526 -2.3478 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 -2.7210 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8678 -2.2879 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -1.6960 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 0.2031 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 1.2007 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8892 0.4217 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9143 -0.9804 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 -0.5626 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 0.0197 3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 -1.5656 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 -2.0999 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9273 -0.7254 -3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 2.1708 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 3.4124 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9777 0.4635 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 1.1826 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0995 0.6666 -2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 -2.2588 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 -2.6255 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0061 0.8177 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9384 2.3350 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 -4.2720 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7581 -4.5818 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4734 -3.6608 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9097 -0.2245 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8459 2.9169 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4557 3.7722 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 4.4276 -2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 4.0477 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5096 4.6772 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 -2.8806 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 -3.5515 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5946 -3.4505 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4243 -2.0099 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0443 -2.6748 2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8072 -1.9037 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 20 2 0 0 0 0
4 34 1 0 0 0 0
4 74 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 20 1 0 0 0 0
9 28 1 0 0 0 0
9 59 1 0 0 0 0
10 24 1 0 0 0 0
10 37 2 0 0 0 0
11 12 1 0 0 0 0
11 44 1 0 0 0 0
12 17 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 46 1 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 23 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
25 60 1 0 0 0 0
26 31 2 0 0 0 0
26 61 1 0 0 0 0
27 32 1 0 0 0 0
27 62 1 0 0 0 0
28 35 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 33 1 0 0 0 0
29 36 1 0 0 0 0
30 34 2 0 0 0 0
30 65 1 0 0 0 0
31 34 1 0 0 0 0
31 66 1 0 0 0 0
32 33 2 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
36 38 2 0 0 0 0
36 69 1 0 0 0 0
37 38 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
39 41 1 0 0 0 0
39 72 1 0 0 0 0
40 42 2 0 0 0 0
40 73 1 0 0 0 0
41 43 2 0 0 0 0
41 75 1 0 0 0 0
42 43 1 0 0 0 0
42 76 1 0 0 0 0
43 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S,9S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
4.2 InChl
InChI=1S/C33H34N6O4/c1-22-31-38(29(41)21-36(2)39(31)33(43)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(40)16-14-23)32(42)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31,40H,18-21H2,1-2H3,(H,35,43)/t22-,28-,31-/m0/s1
4.3 InChlKey
KLGHKOORFHZFGO-AZXNYEMZSA-N
4.4 Canonical SMILES
CC1C2N(C(C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)O)C(=O)CN(N2C(=O)NCC6=CC=CC=C6)C
4.5 lsomeric SMILES
C[C@H]1[C@H]2N([C@H](C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)O)C(=O)CN(N2C(=O)NCC6=CC=CC=C6)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
