3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
-4.8367 0.3664 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8699 0.6269 -0.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 3.4165 -1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 -2.8446 1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5459 -3.4097 0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6427 -4.2387 0.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1422 -3.6124 0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 5.4836 0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3855 -2.1210 -2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6030 0.4185 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 0.5602 0.9004 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7381 -0.1081 -0.7309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2075 -0.6008 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 -1.3020 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4069 1.8748 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5558 0.8340 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9980 -1.8825 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1818 -1.9426 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5212 -0.8202 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 -2.2025 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9458 -1.5335 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 -0.1513 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 2.0480 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 2.9122 1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 1.1158 -2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 1.4189 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 3.2562 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9280 -3.1190 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1286 -2.2644 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5901 -0.8861 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 2.5694 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2198 0.5063 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 1.9838 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9573 2.2869 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 4.2963 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 4.1229 1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0084 -3.1723 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3357 -2.0605 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 -1.6041 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4022 -0.2215 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9195 0.6221 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 -0.4629 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7138 -0.4550 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 -0.7275 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -1.8699 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 -1.0073 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1232 1.2523 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 2.7924 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 0.6674 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 1.2238 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8444 -0.0174 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2597 1.5831 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 2.1998 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 2.7443 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 4.9228 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5991 -4.0804 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2830 -2.1642 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2784 -4.9396 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0617 -3.9212 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 6.0807 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4694 -1.2653 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3141 -0.2357 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 17 2 0 0 0 0
5 20 2 0 0 0 0
6 28 1 0 0 0 0
6 58 1 0 0 0 0
7 29 1 0 0 0 0
7 59 1 0 0 0 0
8 35 1 0 0 0 0
8 60 1 0 0 0 0
9 38 1 0 0 0 0
9 61 1 0 0 0 0
10 40 1 0 0 0 0
10 62 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 20 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 25 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 28 2 0 0 0 0
19 30 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 29 2 0 0 0 0
22 32 2 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 36 2 0 0 0 0
24 48 1 0 0 0 0
25 33 1 0 0 0 0
25 49 1 0 0 0 0
26 34 2 0 0 0 0
26 50 1 0 0 0 0
27 35 2 0 0 0 0
28 37 1 0 0 0 0
29 39 1 0 0 0 0
30 38 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 40 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
35 36 1 0 0 0 0
36 55 1 0 0 0 0
37 38 2 0 0 0 0
37 56 1 0 0 0 0
39 40 2 0 0 0 0
39 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C30H22O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-11,24-25,31-35H,12-13H2
4.3 InChlKey
XEODGBSMXJKQNI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)OC4=C(C=CC(=C4)C5CC(=O)C6=C(C=C(C=C6O5)O)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
