3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
3.7251 -0.6546 -0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 -2.3807 1.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3137 0.4717 0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 -0.1288 1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6646 -3.4416 -0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4352 -5.2737 -0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2469 -0.0941 -1.1876 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2788 1.8489 -2.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0832 3.6218 -1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -4.0866 1.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 0.3473 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 4.2363 1.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 4.4294 0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8459 -0.7684 -3.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3336 -1.2324 1.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 -1.6732 0.3247 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2988 -3.0265 -0.3707 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4523 -4.0977 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1049 -0.4658 -0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6807 -1.3265 0.5597 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8463 -0.0255 -1.4601 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0179 -3.6058 0.5249 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4603 1.4023 -1.8501 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6231 2.3562 -0.6660 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8854 1.8038 0.5615 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1849 -4.6111 1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1398 2.6462 1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5474 0.6836 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 0.1316 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6697 2.0622 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 0.9591 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 2.3421 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 1.1158 0.5439 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4288 2.8968 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0512 2.5147 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8137 3.2113 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 0.3691 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5332 0.1423 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2860 -0.0929 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6622 -0.5466 -1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4149 -0.7820 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6030 -1.0089 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8449 -0.2689 -3.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6555 -1.6926 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0442 -2.9456 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 -4.3663 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 -1.3877 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 -1.1667 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6409 -0.7005 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 -3.4321 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4229 1.4289 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6879 2.5043 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 1.7992 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6068 -4.7690 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 -5.5713 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 2.2176 2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2057 2.6576 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 3.6769 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9088 -3.5609 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 -5.0490 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4670 -1.0247 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1623 1.2221 -3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1311 3.5074 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6313 -4.7398 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 -0.9355 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6259 2.4865 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1554 1.1923 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9307 3.1000 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9817 2.4992 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7672 0.5062 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1417 0.0825 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0891 4.7082 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4828 -1.5458 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0451 -0.9881 2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7786 0.8237 -3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8770 -0.7516 -3.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1541 -0.5309 -4.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 17 1 0 0 0 0
5 59 1 0 0 0 0
6 18 1 0 0 0 0
6 60 1 0 0 0 0
7 21 1 0 0 0 0
7 61 1 0 0 0 0
8 23 1 0 0 0 0
8 62 1 0 0 0 0
9 24 1 0 0 0 0
9 63 1 0 0 0 0
10 26 1 0 0 0 0
10 64 1 0 0 0 0
11 31 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 72 1 0 0 0 0
13 36 2 0 0 0 0
14 40 1 0 0 0 0
14 43 1 0 0 0 0
15 41 1 0 0 0 0
15 74 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 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 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 65 1 0 0 0 0
30 34 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
32 34 2 0 0 0 0
32 36 1 0 0 0 0
33 35 1 0 0 0 0
33 37 1 0 0 0 0
33 67 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
38 40 2 0 0 0 0
38 70 1 0 0 0 0
39 41 1 0 0 0 0
39 71 1 0 0 0 0
40 42 1 0 0 0 0
41 42 2 0 0 0 0
42 73 1 0 0 0 0
43 75 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-14-6-15(31)20-16(32)8-17(41-18(20)7-14)11-3-12(30)5-13(4-11)38-2/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
4.3 InChlKey
TWAZWVPPDIUVOD-UZRWAPQLSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=CC(=C5)OC)O)O)CO)O)O)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
