3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
1.8104 2.0149 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4369 0.0373 1.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -2.4913 1.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0778 0.1256 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 3.0697 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4730 -0.1028 -0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 -0.4864 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6822 -0.4175 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8519 0.7024 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9210 -0.5313 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0641 0.8349 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 0.6795 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 -1.6955 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3908 -0.5547 -0.5882 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8526 -1.5305 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2279 -1.7182 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 2.0232 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 1.0035 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -0.1155 0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5228 -1.3816 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7783 0.0976 -1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 1.1586 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 0.8235 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4694 1.0964 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8605 0.2423 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 -3.1017 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8055 0.7839 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 -0.0700 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1690 0.2008 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7757 -0.6973 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7815 1.6091 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3582 -2.6533 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7581 -1.5879 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 -2.5398 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 -2.6756 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 2.0139 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8554 -0.0093 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2474 -0.3618 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5743 1.1739 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 1.4280 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0028 2.0263 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0306 0.0692 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1972 1.5484 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 0.0242 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 -3.9645 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 -2.4015 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 -3.4486 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5586 0.9968 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4092 -0.5220 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2919 -1.6737 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5420 -0.0216 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8564 -0.8714 -1.8875 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 19 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 17 2 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 18 2 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(1-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
4.2 InChl
InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3
4.3 InChlKey
YEAHTLOYHVWAKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C=C1)C3=CC(=C(C=C3OC2=O)OCC4=CC=C(C=C4)OC)OC)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
