3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 0 0 0 0 0 0999 V2000
-0.6075 -1.6318 1.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 2.7589 1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2157 2.6888 1.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 3.0904 -1.7727 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4055 -1.0398 -0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -1.8290 -0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 0.3022 -0.1492 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 0.8765 -1.5188 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -0.5218 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 -4.2392 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 -5.0033 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3447 -5.4731 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -2.8949 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 1.2798 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 -1.2761 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -0.1823 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 -0.6139 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8529 1.6650 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 -0.1503 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 2.2076 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2296 -1.4535 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5570 1.7653 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 -0.3284 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8384 1.0252 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7708 0.5643 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6725 1.7906 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 2.0042 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8022 0.3132 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7803 1.0058 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 0.3509 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 2.9460 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8581 1.4148 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9790 0.3118 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2938 -0.3430 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2356 -0.3625 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3235 -1.0185 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -4.3223 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2895 -4.5914 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8012 -5.5789 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 -6.3660 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 -5.3576 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7235 -2.7432 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 -2.8269 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 1.3269 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -1.6277 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 -0.6859 -1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 1.6910 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 2.3370 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 -0.2158 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 -0.8538 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3479 3.2097 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0345 2.3263 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 -0.5365 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4258 0.6290 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5831 -1.1473 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8475 -2.2858 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2125 0.9527 -2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2956 -0.6529 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2835 0.2712 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5937 1.5223 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3958 0.3572 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9143 3.8374 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2677 3.1822 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5438 1.3502 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4563 1.3296 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6656 0.3369 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4904 -0.8634 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1972 -1.6059 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6775 -0.0031 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9036 -1.5023 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 22 2 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 27 2 0 0 0 0
5 35 1 0 0 0 0
5 36 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 23 1 0 0 0 0
8 27 1 0 0 0 0
8 57 1 0 0 0 0
9 23 2 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
30 34 2 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 35 2 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(cyclopropylmethyl)-2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide
4.2 InChl
InChI=1S/C27H34N4O5/c1-35-21-6-4-19(5-7-21)26(33)20-8-11-30(12-9-20)16-25(32)31(14-18-2-3-18)15-24-28-23-10-13-36-17-22(23)27(34)29-24/h4-7,18,20H,2-3,8-17H2,1H3,(H,28,29,34)
4.3 InChlKey
DYGBNAYFDZEYBA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)C2CCN(CC2)CC(=O)N(CC3CC3)CC4=NC5=C(COCC5)C(=O)N4
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
