3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-1.3346 -0.2123 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 -0.6402 -0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 0.7413 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 -2.9347 -0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 0.9394 3.5999 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7451 -2.5510 0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8322 -1.0137 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0729 2.1550 -0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0932 3.6498 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8913 0.0900 -0.4903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3565 -0.8048 0.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7177 0.1397 1.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9525 -0.5615 -0.7741 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4358 -0.5684 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 -1.6579 0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6824 -0.3995 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 -0.5963 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8343 -0.5626 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 -0.4010 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 0.0443 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 -0.7372 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0159 -1.5715 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 -0.7503 -2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5768 -0.2091 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 0.8695 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2835 0.6973 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7466 -1.5992 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9493 0.0027 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2263 2.1684 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6460 0.9208 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1089 -1.3757 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5954 2.3832 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4557 1.3019 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5586 -0.1159 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0760 3.1595 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1949 -1.8487 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 1.1848 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3241 -0.7047 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 -1.5576 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2235 -0.2500 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 -0.9618 3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 0.3040 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -0.8649 -2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -0.8918 -2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5323 1.4646 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4112 -2.5857 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 3.0142 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4406 -3.5961 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 -2.1920 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5233 1.4676 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 1.8389 3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3745 -1.8680 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0569 3.6135 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3691 -0.7375 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5933 4.0758 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3846 2.9029 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5566 3.3846 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 48 1 0 0 0 0
5 20 1 0 0 0 0
5 51 1 0 0 0 0
6 22 2 0 0 0 0
7 28 1 0 0 0 0
7 52 1 0 0 0 0
8 30 1 0 0 0 0
8 35 1 0 0 0 0
9 32 1 0 0 0 0
9 53 1 0 0 0 0
10 34 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
18 26 2 0 0 0 0
18 27 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 2 0 0 0 0
27 46 1 0 0 0 0
28 33 1 0 0 0 0
29 32 1 0 0 0 0
29 47 1 0 0 0 0
30 34 2 0 0 0 0
31 34 1 0 0 0 0
31 49 1 0 0 0 0
32 33 2 0 0 0 0
33 50 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
4.3 InChlKey
FDQAOULAVFHKBX-HKTJVKLFSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
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
