3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
5.4436 0.6421 -0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 2.8411 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 3.8707 0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 2.1479 -0.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9853 -1.7855 2.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8140 0.2785 0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 -3.0879 1.1833 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 -1.4283 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9315 -2.8833 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8135 -0.6495 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2118 -3.4241 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1874 -1.0797 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4257 -2.4911 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6661 -0.5525 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 0.7036 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 1.8490 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3237 -0.6773 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 0.4514 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 1.6754 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 0.3981 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 3.1801 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 1.5333 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 2.8369 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 -0.9579 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 1.6258 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 1.3970 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7816 -0.2378 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5081 -1.3705 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 0.4167 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4550 -1.8619 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9243 -0.0746 -2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6630 -1.2138 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3153 -2.0720 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9969 -3.0436 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 -3.4397 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4380 -4.4203 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0331 -3.5418 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3011 -1.1036 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9291 -0.3810 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3157 -2.9290 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6336 -2.4140 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 -1.6580 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9162 3.1312 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2958 3.5577 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 3.8975 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 -1.6508 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 -0.9490 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 -1.3723 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2947 0.9245 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3323 2.6099 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -0.2337 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 1.3006 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0375 -2.7487 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0875 0.4288 -3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4004 -1.5964 -2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 -3.3383 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 -3.6130 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 26 2 0 0 0 0
5 33 2 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 51 1 0 0 0 0
7 33 1 0 0 0 0
7 56 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 18 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 33 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]benzamide
4.2 InChl
InChI=1S/C26H24N2O5/c1-13-17-11-19-15-7-4-6-10-21(15)32-24(19)14(2)23(17)33-26(31)18(13)12-22(29)28-20-9-5-3-8-16(20)25(27)30/h3,5,8-9,11H,4,6-7,10,12H2,1-2H3,(H2,27,30)(H,28,29)
4.3 InChlKey
WKJZEFFECUEQHU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C(C3=C(C=C12)C4=C(O3)CCCC4)C)CC(=O)NC5=CC=CC=C5C(=O)N
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
