3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
2.8812 -0.7599 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 0.5815 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2735 4.0532 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1377 1.3092 -0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -4.2686 2.5468 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9649 -4.6120 -2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 2.3150 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8628 -5.6818 0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1906 -0.8079 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4171 3.8940 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6511 1.5431 -0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 0.4814 0.3138 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4680 -0.6270 -0.5480 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5094 1.8143 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 1.6686 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8433 -1.9802 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 0.4106 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8142 2.8069 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9800 0.2906 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 -2.6859 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 -2.5124 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2015 2.6863 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7842 1.4281 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 1.5438 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3247 -3.7567 1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 -3.9301 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -4.4655 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 1.5439 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3610 2.7296 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 0.3578 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5977 0.3574 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7121 2.7293 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 1.5432 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 0.2662 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -0.3911 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3016 2.5671 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 2.2032 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4374 -0.6903 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1750 -2.2695 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 -1.9701 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 3.5735 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9882 4.7126 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5361 2.1950 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 3.6534 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 -0.5785 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 -3.6408 3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -4.0888 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 -5.8892 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1244 -0.6240 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8271 4.6090 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9922 2.4496 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 42 1 0 0 0 0
4 23 1 0 0 0 0
4 43 1 0 0 0 0
5 25 1 0 0 0 0
5 46 1 0 0 0 0
6 26 1 0 0 0 0
6 47 1 0 0 0 0
7 24 2 0 0 0 0
8 27 1 0 0 0 0
8 48 1 0 0 0 0
9 31 1 0 0 0 0
9 49 1 0 0 0 0
10 32 1 0 0 0 0
10 50 1 0 0 0 0
11 33 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
21 25 2 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 44 1 0 0 0 0
30 31 2 0 0 0 0
30 45 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2
4.3 InChlKey
WMBWREPUVVBILR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)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
