3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
-5.8763 -1.9475 2.2603 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0466 4.3178 -0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 -0.5611 -2.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1697 0.1155 -0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 -0.3315 1.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 -1.6703 -0.8312 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 -0.3046 -0.4726 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9999 -1.2916 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4816 -1.7142 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 -1.8983 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1503 -1.9422 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7416 0.2292 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3744 -1.3624 1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5573 -1.5038 2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7084 0.7922 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 1.0401 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4747 2.1662 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3075 2.4140 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 -0.9902 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 2.9771 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4527 -0.8105 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 -0.7724 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3986 -0.6801 -2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2019 -0.6042 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7461 -0.5120 -2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 4.8274 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 -0.4741 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0942 -0.2409 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5492 -0.0115 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4566 0.1068 1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7156 0.3202 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4878 0.3172 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9065 -1.3163 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5110 -2.8081 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6271 -2.9941 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -1.6781 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 -1.5930 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 -3.0329 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3818 -1.7574 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4660 -0.2788 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 -0.4240 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 -1.9910 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3161 -2.0941 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 0.2126 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3406 0.6431 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 2.5376 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 3.0405 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 -0.8453 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -0.7116 -3.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4257 -0.5795 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4727 -0.4125 -2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1537 4.6724 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 4.4218 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 5.9093 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 -0.2107 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2425 0.0475 2.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6696 0.4589 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1230 0.4383 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 28 2 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 43 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 55 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 20 2 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
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 27 2 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
4.2 InChl
InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)
4.3 InChlKey
ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2(CCOCC2)CNC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CO4
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
