3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-3.0217 -0.3888 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 1.2671 -2.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6248 3.0108 -1.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3314 1.1695 -0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 -1.2941 0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 2.2280 1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 -1.3446 -1.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2602 -0.5655 -0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 2.5764 2.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 -3.5487 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4748 -1.6699 -0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1596 2.1371 -0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6753 1.8239 -0.8546 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9968 0.8544 -0.6240 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2218 0.7984 0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4065 -0.1505 0.3742 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7518 0.4523 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 -1.4951 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 1.1948 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3619 -0.6116 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 0.8648 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -0.9379 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 -0.1977 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 1.6297 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2803 -2.4121 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 0.1467 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9864 1.1919 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6113 -0.3297 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6908 -2.0495 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5516 0.5256 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9694 -1.6352 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8499 0.0752 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2677 -2.0856 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2079 -1.2304 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0808 2.7429 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2935 2.6732 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0488 0.4257 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3902 1.2044 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 0.2377 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6684 -2.1933 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0252 -1.9298 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 0.3753 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0654 3.8060 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 1.5497 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2979 -1.7657 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5459 2.6615 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -2.0362 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 1.7364 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7225 -1.6269 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0833 -1.3365 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3132 -2.9486 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 1.5450 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 -2.3137 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5777 0.7455 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5343 -3.1049 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5464 -2.5947 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 12 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
6 19 1 0 0 0 0
6 46 1 0 0 0 0
7 20 1 0 0 0 0
7 47 1 0 0 0 0
8 23 1 0 0 0 0
8 26 1 0 0 0 0
9 24 2 0 0 0 0
10 25 2 0 0 0 0
11 34 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
24 27 1 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C23H22O11/c1-9(24)32-8-16-19(28)21(30)22(31)23(34-16)18-13(27)7-15-17(20(18)29)12(26)6-14(33-15)10-2-4-11(25)5-3-10/h2-7,16,19,21-23,25,27-31H,8H2,1H3
4.3 InChlKey
FNDIFZKJJZQTQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)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
