3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-1.9278 0.6121 -2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 -5.4747 0.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0564 -1.3882 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2151 1.7027 1.0381 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.6976 -0.6838 -0.2957 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9102 -0.4161 -0.9520 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2081 1.5350 -1.4559 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3403 2.0935 -0.0912 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9568 1.3869 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2969 1.6734 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0320 1.8287 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 1.9987 2.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 -0.1255 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2254 1.3157 2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5214 2.3820 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3848 2.5245 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2476 2.1191 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3719 -0.9077 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 -0.7414 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 -0.1376 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2532 -0.9528 -2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 -0.2593 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 -0.7000 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 -1.5168 -2.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4187 -1.7274 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9603 -1.3544 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7375 -3.1263 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 -4.2094 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3911 -0.5192 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3591 0.6150 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 0.5176 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7344 1.5005 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 0.5116 2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5727 -6.5293 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6568 2.4802 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8281 1.4950 2.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2009 2.4779 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1564 3.1769 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 1.8760 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0675 2.7460 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 1.1596 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2039 0.7570 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3929 2.1727 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2304 1.6518 3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4549 3.0822 2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4193 -0.3169 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -0.6490 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7671 1.6277 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3617 0.2307 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4006 3.4653 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1605 2.0241 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8861 2.2598 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2434 3.6120 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1904 2.6772 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5034 1.0546 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -1.9482 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6275 0.2911 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 -0.1444 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 0.9201 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 0.0511 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3649 -1.5629 -3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5301 -0.0777 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 -1.7080 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1011 -1.4778 -3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6332 -2.5752 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3803 -1.6846 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0122 -1.5135 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2853 -1.6244 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 -2.2749 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7910 -3.1788 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -3.3507 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 -4.1905 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0930 -4.0411 2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 0.6002 -2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6323 -0.2456 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 -7.4743 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2247 -6.4060 2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 -6.5640 1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9580 3.2539 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2530 1.4955 3.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9161 3.2433 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 28 1 0 0 0 0
2 34 1 0 0 0 0
3 29 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 30 2 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 16 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 56 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 57 1 0 0 0 0
20 23 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 24 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 28 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 31 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 35 2 0 0 0 0
33 36 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 37 1 0 0 0 0
35 79 1 0 0 0 0
36 37 2 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(3-methoxypropyl)-4-[(4-oxoquinazolin-3-yl)methyl]cyclohexane-1-carboxamide
4.2 InChl
InChI=1S/C30H44N4O3/c1-37-19-7-18-33(21-25-8-6-17-32-16-5-4-11-28(25)32)29(35)24-14-12-23(13-15-24)20-34-22-31-27-10-3-2-9-26(27)30(34)36/h2-3,9-10,22-25,28H,4-8,11-21H2,1H3/t23?,24?,25-,28+/m0/s1
4.3 InChlKey
DVIMGXBTCVJIIG-CKYQYVBLSA-N
4.4 Canonical SMILES
COCCCN(C[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)C3CCC(CC3)CN4C=NC5=CC=CC=C5C4=O
4.5 lsomeric SMILES
-
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
