3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
-7.9511 1.8800 0.8879 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.8022 -3.6016 -1.6999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 -1.0036 1.8968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3570 2.8650 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5668 0.4214 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9598 2.8407 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5244 1.7235 1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1078 2.3500 2.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 -0.4878 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7281 -1.8613 -1.6028 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7863 1.2348 0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 0.8983 1.5856 N 0 0 1 0 0 0 0 0 0 0 0 0
2.1048 3.0766 0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 -3.5631 0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 0.3932 -0.6933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9394 -0.4029 -1.6419 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5990 -1.5327 -0.8282 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5210 -2.4393 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -0.3417 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 -0.9927 -1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 0.0987 -3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 0.7470 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8417 -2.7058 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 2.4264 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 -0.6165 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 -0.2315 1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -2.7109 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 -3.1453 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 -1.5609 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 0.6768 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 -2.2707 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 4.3174 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 -3.1309 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1458 -1.2121 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 1.0258 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2718 -2.2592 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3591 0.0813 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 -2.6882 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2435 4.0880 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 -3.5681 2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.9771 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2959 -3.9992 2.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2362 3.9789 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 3.9836 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5623 3.7653 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 3.7698 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8955 3.6608 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 1.1003 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9725 -0.2251 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 -2.1847 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 -1.7494 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1309 -0.1304 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1122 -0.1622 -3.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 -0.3442 -3.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 1.1833 -3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 1.6825 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 0.5107 3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 -2.3657 -3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 -3.7415 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 -0.0580 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 -1.1550 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7440 -0.3620 2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 2.6490 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7532 -2.5725 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 1.4222 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -1.9324 -2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 4.8771 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 4.9216 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9400 -1.9521 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4546 2.0433 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2533 -1.9171 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8997 -2.6747 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -3.5743 3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2951 -4.3002 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 -4.3394 3.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9889 4.0564 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 4.0701 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3352 3.6797 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1627 3.6890 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9279 3.4943 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1094 3.8024 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9812 2.4527 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 24 2 0 0 0 0
5 37 1 0 0 0 0
6 81 1 0 0 0 0
7 82 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 22 1 0 0 0 0
12 26 1 0 0 0 0
13 24 1 0 0 0 0
13 32 1 0 0 0 0
13 63 1 0 0 0 0
14 28 1 0 0 0 0
14 41 2 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
16 21 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 31 2 0 0 0 0
28 33 2 0 0 0 0
29 34 1 0 0 0 0
29 64 1 0 0 0 0
30 35 2 0 0 0 0
30 65 1 0 0 0 0
31 36 1 0 0 0 0
31 66 1 0 0 0 0
32 39 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 38 1 0 0 0 0
33 40 1 0 0 0 0
34 37 2 0 0 0 0
34 69 1 0 0 0 0
35 37 1 0 0 0 0
35 70 1 0 0 0 0
36 38 2 0 0 0 0
36 71 1 0 0 0 0
38 72 1 0 0 0 0
39 43 2 0 0 0 0
39 44 1 0 0 0 0
40 42 2 0 0 0 0
40 73 1 0 0 0 0
41 42 1 0 0 0 0
41 74 1 0 0 0 0
42 75 1 0 0 0 0
43 45 1 0 0 0 0
43 76 1 0 0 0 0
44 46 2 0 0 0 0
44 77 1 0 0 0 0
45 47 2 0 0 0 0
45 78 1 0 0 0 0
46 47 1 0 0 0 0
46 79 1 0 0 0 0
47 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[(6S,9S,9aS)-1-(benzylcarbamoyl)-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate
4.2 InChl
InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1
4.3 InChlKey
VHOZWHQPEJGPCC-AZXNYEMZSA-N
4.4 Canonical SMILES
CC1C2N(C(C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)OP(=O)(O)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)OP(=O)(O)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
