3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
-4.2895 -0.4083 -1.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 0.2903 1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -3.3284 1.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 -2.1431 -2.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7959 0.2843 -1.3736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6368 1.5063 2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 -2.4336 0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8725 0.0115 -1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3318 -0.8155 -1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9238 3.6735 1.9389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3039 -1.1973 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -0.0190 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0851 -1.5113 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0082 -0.2981 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9795 -0.6315 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 -1.8125 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 0.9244 1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5161 1.1485 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 -1.5306 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 -0.7553 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0234 0.4673 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -2.5714 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4365 -1.0592 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 -2.1193 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -2.8753 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 2.0257 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3517 0.6644 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5014 -0.2705 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6518 2.2183 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1642 1.5390 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6378 1.1969 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 1.7559 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1906 2.0102 -1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 -4.3882 2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 3.1281 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3176 3.3825 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8919 3.9413 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 -2.5141 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -3.6857 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9456 2.5637 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2868 2.8987 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1996 1.7013 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9647 0.8911 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 -2.7288 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 0.4006 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7893 1.1388 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5229 1.5941 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0828 -3.1938 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 -4.8821 2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 -4.0118 3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 -5.1468 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8025 0.2735 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 4.0160 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9961 5.0118 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 4.6322 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 22 1 0 0 0 0
3 34 1 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 20 1 0 0 0 0
5 45 1 0 0 0 0
6 17 2 0 0 0 0
7 24 1 0 0 0 0
7 48 1 0 0 0 0
8 27 1 0 0 0 0
8 52 1 0 0 0 0
9 28 2 0 0 0 0
10 35 1 0 0 0 0
10 55 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 20 1 0 0 0 0
13 22 2 0 0 0 0
15 19 2 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
18 26 1 0 0 0 0
20 23 2 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 2 0 0 0 0
25 39 1 0 0 0 0
26 29 2 0 0 0 0
26 40 1 0 0 0 0
27 30 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 41 1 0 0 0 0
30 42 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
32 46 1 0 0 0 0
33 36 2 0 0 0 0
33 47 1 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 53 1 0 0 0 0
37 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxyxanthen-9-one
4.2 InChl
InChI=1S/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3
4.3 InChlKey
XKZFGJPNYONQOM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C(=C1)O)C(=O)C2=CC(=CC=C2)O)O)C3=CC(=C4C(=C3O)C(=O)C5=C(O4)C(=CC=C5)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
