3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-3.8007 -0.8352 0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 1.1516 2.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3667 -2.9405 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6116 1.1961 -0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 -0.4704 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 -2.5025 -1.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3754 -2.4085 1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 -0.0937 2.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0560 -1.3268 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 -0.6667 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0682 -0.3546 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6017 0.4636 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 0.0144 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9511 1.0118 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 0.9934 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 -2.3179 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 -1.3801 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 0.2262 1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0150 0.3422 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 1.5354 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 2.1811 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6043 1.4184 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 0.7966 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 2.4738 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5463 2.6506 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 2.3587 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5939 1.9586 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9102 2.8857 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 -3.8821 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 -4.4791 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 -1.9083 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4575 2.7500 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4132 1.0298 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1433 0.2544 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3857 2.8813 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7506 3.5562 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2056 2.6790 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6119 2.3256 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7056 3.6153 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 2.1413 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5826 -0.5976 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 -3.3738 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9774 -4.6754 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 -3.6949 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 -4.9763 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3901 -5.2055 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 13 1 0 0 0 0
5 41 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 32 1 0 0 0 0
22 26 1 0 0 0 0
22 33 1 0 0 0 0
23 27 1 0 0 0 0
23 34 1 0 0 0 0
24 28 1 0 0 0 0
24 35 1 0 0 0 0
25 27 2 0 0 0 0
25 36 1 0 0 0 0
26 28 2 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
28 39 1 0 0 0 0
29 30 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate
4.2 InChl
InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
4.3 InChlKey
JCLHQFUTFHUXNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C1=C(C2=CC=CC=C2OC1=O)O)C3=C(C4=CC=CC=C4OC3=O)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
