3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
7.3502 -0.1097 1.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 -0.1787 -0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3029 -2.2954 -1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 0.1844 -0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8311 -0.4945 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 2.5201 -0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9182 1.5780 0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8376 -2.5361 0.1798 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1661 -1.6088 -0.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8129 -0.2472 0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2975 -0.0646 0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5338 -1.7745 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6460 -0.2377 -0.7979 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0215 -1.5753 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6801 -1.7111 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3957 -1.1298 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6817 -0.4317 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 1.1598 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 1.2069 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 2.9714 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 2.0518 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 4.3364 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8693 2.4973 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0866 4.7819 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1349 3.8623 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1504 -0.5286 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8453 0.1818 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5994 -1.8620 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2155 -1.8396 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3098 0.1158 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4400 -2.5063 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5344 -0.5510 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0521 -1.8668 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9157 -3.8986 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8192 -2.4172 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2308 0.5653 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 -0.7733 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0851 0.9220 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7548 -2.7717 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9722 -1.0549 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 0.5600 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 -1.6386 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 -2.3950 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4513 -1.3307 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1043 -0.0497 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2004 1.6252 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 1.7431 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5296 3.2550 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 1.0058 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0345 5.0636 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2934 5.8448 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 4.2242 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 2.0008 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3241 -2.3567 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3008 1.1215 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4385 -3.5243 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4062 -0.0101 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9284 -2.5170 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2501 -0.9810 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9984 -1.5779 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9404 -4.2847 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3061 -4.5740 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5987 -3.9623 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 27 2 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 48 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
7 53 1 0 0 0 0
8 28 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(dimethylamino)-N-[3-[[2-[(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]acetyl]amino]phenyl]benzamide
4.2 InChl
InChI=1S/C26H29N3O5/c1-29(2)20-8-6-17(7-9-20)26(32)28-19-5-3-4-18(14-19)27-25(31)16-34-21-10-11-22-23(30)12-13-33-24(22)15-21/h3-9,12-14,21-22,24H,10-11,15-16H2,1-2H3,(H,27,31)(H,28,32)
4.3 InChlKey
IPVJLWCNKFQWMI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC(=O)COC3CCC4C(C3)OC=CC4=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
