3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-6.2515 0.2454 1.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8376 1.9406 0.7882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2321 2.7462 0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4673 -0.9495 -1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2805 -2.9360 0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2259 1.4054 0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8306 0.9201 -0.9739 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8379 0.2196 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 -0.5507 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 0.2205 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0790 0.3297 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9094 1.0817 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -0.6058 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3457 -1.2054 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6100 1.0765 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 1.1693 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0122 -0.6873 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 1.2221 -1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 1.9871 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 -0.7716 -2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8436 -2.2375 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3378 -0.9400 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 0.2592 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.3476 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 1.1725 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0565 -1.0245 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 -1.5887 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 0.6085 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2668 -0.7721 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4802 -3.4454 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3657 0.7627 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9624 -1.2937 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0430 1.8477 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 0.9920 -3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 2.2582 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6079 -0.7776 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 -0.5534 -3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 -1.7923 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9310 -2.3481 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5971 -1.9817 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3904 -3.2072 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1235 -0.5469 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5046 -2.0138 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4416 -0.4640 2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 1.9328 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 2.2489 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 -1.7175 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1532 -1.2086 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 -3.0802 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3503 -3.2562 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3678 -4.5328 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0923 1.5475 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8493 0.0893 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1209 0.2658 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 23 2 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 28 1 0 0 0 0
6 31 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 20 1 0 0 0 0
11 16 2 0 0 0 0
12 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3,5-dimethoxyphenyl)-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
4.2 InChl
InChI=1S/C24H23NO6/c1-12-14(3)30-21-11-22-19(9-18(12)21)13(2)20(24(27)31-22)10-23(26)25-15-6-16(28-4)8-17(7-15)29-5/h6-9,11H,10H2,1-5H3,(H,25,26)
4.3 InChlKey
ROLXDAACSSMKQO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC2=CC3=C(C=C12)C(=C(C(=O)O3)CC(=O)NC4=CC(=CC(=C4)OC)OC)C)C
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
