3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-0.7404 1.2592 2.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4429 0.8635 1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3273 0.3352 0.8082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 2.7578 3.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6887 -1.0782 3.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 -1.0944 -0.9521 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 -0.8053 1.4520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0450 2.5060 0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2840 3.5869 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3430 0.7153 -2.4914 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6421 0.8001 -2.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 2.1775 -3.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 -3.5033 -1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 -5.5752 1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 1.9323 -4.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9533 -5.7208 -0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0420 0.4995 2.7721 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5685 1.7509 3.5185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9140 -0.5337 2.6996 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2622 2.2795 2.9171 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4024 0.0829 2.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2775 3.4716 3.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5590 0.2133 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 0.1251 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0156 -0.9452 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 1.4252 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 0.6019 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7033 1.2575 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 0.0006 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2377 -2.1958 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5756 2.3385 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7739 1.1727 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 0.4784 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2739 -0.1839 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 -3.3104 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 -2.2650 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7993 2.1514 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1479 0.8928 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3700 0.9257 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0750 1.6200 -2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 -3.4488 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 -4.4943 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3731 1.4965 -3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 -4.5633 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 0.1000 3.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 1.4930 4.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 -1.3566 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 2.6104 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 -0.6407 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4771 3.1967 4.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2313 3.8045 3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 4.3145 3.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 2.3814 3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 -1.4988 4.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7553 1.2657 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 0.0363 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 -1.1635 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7302 -3.2577 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4210 -1.4016 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4794 2.9919 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 3.5964 0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8199 1.5628 -2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1945 0.3839 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 2.1791 -2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 -2.6380 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 -5.3429 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8564 2.2957 -4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 -5.5818 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 53 1 0 0 0 0
5 19 1 0 0 0 0
5 54 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 24 2 0 0 0 0
8 26 2 0 0 0 0
9 31 1 0 0 0 0
9 61 1 0 0 0 0
10 38 1 0 0 0 0
10 62 1 0 0 0 0
11 39 1 0 0 0 0
11 63 1 0 0 0 0
12 40 1 0 0 0 0
12 64 1 0 0 0 0
13 41 1 0 0 0 0
13 65 1 0 0 0 0
14 42 1 0 0 0 0
14 66 1 0 0 0 0
15 43 1 0 0 0 0
15 67 1 0 0 0 0
16 44 1 0 0 0 0
16 68 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
27 32 2 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 34 2 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 40 1 0 0 0 0
32 55 1 0 0 0 0
33 39 2 0 0 0 0
33 56 1 0 0 0 0
34 38 1 0 0 0 0
34 57 1 0 0 0 0
35 42 1 0 0 0 0
35 58 1 0 0 0 0
36 41 2 0 0 0 0
36 59 1 0 0 0 0
37 38 2 0 0 0 0
37 60 1 0 0 0 0
39 43 1 0 0 0 0
40 43 2 0 0 0 0
41 44 1 0 0 0 0
42 44 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C28H24O16/c1-8-19(35)25(43-27(40)10-4-15(33)21(37)16(34)5-10)23(39)28(41-8)44-26-22(38)18-12(30)6-11(29)7-17(18)42-24(26)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,25,28-37,39H,1H3
4.3 InChlKey
AHOPFKRXJRLLGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)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
