3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
4.7157 1.2011 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 -1.2918 -0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 2.9369 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 3.2629 -1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6693 -3.0376 1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2420 4.4097 1.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -4.3223 1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -4.5222 1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8072 -2.2839 1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5846 -2.1056 -1.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 1.0470 -1.3930 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6142 -0.0620 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 1.8180 -2.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0752 1.9486 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 -1.2078 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 0.0489 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 -2.2112 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 2.1939 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6554 -0.9475 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 2.0361 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6685 2.6869 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -2.0870 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 2.8619 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 -3.4016 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -2.3875 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 3.5128 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 3.6002 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4104 -3.4254 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 1.7155 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 1.7764 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5575 -2.3135 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6054 1.6534 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2969 2.9158 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 -2.3336 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 -2.2239 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 -2.2638 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -2.1544 -2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 5.1304 2.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 -2.1742 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2621 0.5688 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4948 2.7303 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 1.2067 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7118 -0.8313 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 1.4729 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 2.6328 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 4.0546 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9706 0.8067 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 0.8570 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0210 1.8160 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 -3.7823 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 1.5338 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 0.8017 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2150 2.5635 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 3.8604 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3532 2.8407 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2453 2.9632 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2231 -2.3944 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2095 -2.2085 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 -5.1301 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 -2.0845 -3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 5.7222 3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1650 5.8382 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1049 4.4558 3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3545 -2.3429 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 -2.0440 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 30 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 50 1 0 0 0 0
6 27 1 0 0 0 0
6 38 1 0 0 0 0
7 24 2 0 0 0 0
8 28 1 0 0 0 0
8 59 1 0 0 0 0
9 36 1 0 0 0 0
9 64 1 0 0 0 0
10 39 1 0 0 0 0
10 65 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
19 22 2 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 26 2 0 0 0 0
21 45 1 0 0 0 0
23 27 2 0 0 0 0
24 28 1 0 0 0 0
25 28 2 0 0 0 0
25 31 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 36 1 0 0 0 0
34 57 1 0 0 0 0
35 37 2 0 0 0 0
35 58 1 0 0 0 0
36 39 2 0 0 0 0
37 39 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[4-methoxy-3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C29H26O10/c1-13(2)12-37-21-9-14(5-7-20(21)36-3)16-10-23(33)38-22-11-19(32)25-26(34)27(35)28(39-29(25)24(16)22)15-4-6-17(30)18(31)8-15/h4-9,11,13,16,30-32,35H,10,12H2,1-3H3
4.3 InChlKey
OWILNUHFERVHRD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)COC1=C(C=CC(=C1)C2CC(=O)OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)O)O)OC
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
