3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-3.8250 1.9674 -1.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1441 -0.8930 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1521 0.4960 0.6928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 1.1543 0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4264 0.2405 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9242 2.9855 0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8195 1.0165 -0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5590 -0.1358 -1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3103 -1.2680 1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8592 0.6405 -2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2709 -0.8458 0.4256 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 2.7775 0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 3.9658 0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -4.3221 -2.0541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7124 -5.7210 0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1146 0.7799 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1176 2.2401 -0.2349 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5091 0.6164 -0.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1192 -0.0456 -0.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4699 -0.9054 0.0626 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6849 2.7910 -0.2490 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4859 1.0939 -1.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0309 -1.3736 0.3204 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7390 0.6090 -0.5991 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0986 0.5335 -0.8074 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6194 4.1988 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9174 -2.8955 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 0.4246 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2223 1.2902 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 1.5696 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 1.6911 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1096 -0.7367 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0201 0.3015 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 0.1596 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 2.5599 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2684 2.7044 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 -2.0417 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 -2.5759 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0496 -2.7438 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8265 -3.8113 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6955 -3.9791 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 -4.5129 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8673 0.7229 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5813 2.3191 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3101 1.0908 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 -1.0661 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8844 -1.3721 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 2.8429 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4761 2.1889 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6850 -1.0150 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 0.0991 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4479 0.7517 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0055 4.2136 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1856 4.9168 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 4.5404 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2527 -3.3167 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5022 -3.3443 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8715 -3.1973 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6443 0.2401 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0561 3.8710 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4407 0.6765 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 0.7378 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4122 -2.2344 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7250 -0.3214 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 -0.8366 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2955 3.4378 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9787 -2.0402 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 -2.3408 2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 3.9447 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 -4.5209 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9182 -4.9657 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -6.1172 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 16 1 0 0 0 0
5 59 1 0 0 0 0
6 17 1 0 0 0 0
6 60 1 0 0 0 0
7 18 1 0 0 0 0
7 61 1 0 0 0 0
8 19 1 0 0 0 0
8 62 1 0 0 0 0
9 20 1 0 0 0 0
9 63 1 0 0 0 0
10 22 1 0 0 0 0
10 64 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 31 2 0 0 0 0
13 36 1 0 0 0 0
13 69 1 0 0 0 0
14 40 1 0 0 0 0
14 71 1 0 0 0 0
15 42 1 0 0 0 0
15 72 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 34 1 0 0 0 0
29 35 2 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 36 2 0 0 0 0
32 37 1 0 0 0 0
33 34 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
38 67 1 0 0 0 0
39 41 2 0 0 0 0
39 68 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
4.2 InChl
InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
4.3 InChlKey
GXLQUHPXGLZNGE-BJBZVNFPSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)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
