3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
-6.1706 -0.0110 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 0.8056 -1.6418 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4098 -2.7120 1.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 1.2097 -2.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 1.1014 -0.6510 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9564 -1.1130 0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 2.8144 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 -0.5995 -1.0171 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7791 1.2046 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4325 1.4715 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9267 1.5449 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2372 0.4244 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8909 -0.2701 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2949 0.9907 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3736 2.3613 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 0.0691 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -0.9605 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 -1.3167 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -1.6582 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 -1.2684 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 -0.5725 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9737 0.5410 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1352 -2.3562 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 -0.8272 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 0.0162 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6148 -4.0111 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -0.1095 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4614 1.1260 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6746 -0.8619 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8102 -0.3790 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5971 1.6091 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7715 0.8565 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9268 -2.3670 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 3.2472 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9060 2.3924 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8219 0.6478 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7232 1.4907 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5356 2.5014 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5762 0.7612 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6174 0.1337 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8556 1.8736 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6740 2.1518 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2887 2.5051 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8379 3.3032 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7630 -1.8674 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -2.2174 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 -2.3366 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4535 -3.3493 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2172 -0.5652 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -1.8911 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 -4.3987 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 -4.0077 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 -4.6752 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 -1.5048 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 1.7614 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6497 -1.8155 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6865 1.1770 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9208 -2.8143 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7456 -2.2394 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2153 -3.0593 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5470 4.2236 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5702 3.3945 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0402 2.5746 3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 22 2 0 0 0 0
5 25 2 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
7 31 1 0 0 0 0
7 34 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 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
N-(3,5-dimethoxyphenyl)-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetamide
4.2 InChl
InChI=1S/C26H29NO7/c1-14-19(12-22(28)27-15-9-16(30-4)11-17(10-15)31-5)25(29)33-24-18-7-8-26(2,3)34-20(18)13-21(32-6)23(14)24/h9-11,13H,7-8,12H2,1-6H3,(H,27,28)
4.3 InChlKey
DZIQLYXCWKYFKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OC)(C)C)CC(=O)NC4=CC(=CC(=C4)OC)OC
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
