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
3.1149 -0.7594 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 2.8407 0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5868 -2.1353 -1.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2972 0.4293 -1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0104 3.0234 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 -3.5333 -0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -4.8779 1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 -4.8679 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 5.4419 1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -0.4697 2.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 2.6361 -1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 0.0353 0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 2.8357 -2.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3681 -1.2049 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 0.5841 -0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5953 1.0733 -0.2054 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2841 1.4573 0.7431 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6698 2.5824 -0.4362 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7454 3.3258 0.5300 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5842 -1.6503 -0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8752 -2.8123 0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8809 -3.7390 0.7018 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9758 -4.1700 -0.2759 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5916 -2.9391 -0.9530 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8146 1.0932 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7191 4.8243 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5917 -3.3372 -2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 1.7093 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2887 0.1395 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 1.3645 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -0.2023 1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 0.4124 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2512 1.9955 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6614 1.5574 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0506 0.6343 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 0.1570 3.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4448 0.1515 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2283 0.1184 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9866 -0.2736 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5454 -0.3371 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3037 -0.7292 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0831 -0.7608 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8546 -1.6232 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 0.6549 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 0.7879 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 1.3523 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 2.8060 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 3.1836 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 -1.1441 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -2.4708 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3260 -3.2302 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 -4.8610 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1314 -2.3294 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 5.0350 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 5.2757 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2106 0.7631 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2555 2.8329 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1044 -3.9266 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -2.4446 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4230 -3.9177 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 -2.9353 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 -5.4670 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3680 -4.2660 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4699 -0.9466 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 5.0300 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 2.5442 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 2.0330 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 1.2453 3.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 -0.2298 4.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 -0.0951 4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8401 0.4190 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4037 -0.2510 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1467 -0.3641 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6587 -1.0416 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8707 -0.7947 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8918 -1.9450 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2996 -2.4884 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 56 1 0 0 0 0
5 18 1 0 0 0 0
5 57 1 0 0 0 0
6 21 1 0 0 0 0
6 61 1 0 0 0 0
7 22 1 0 0 0 0
7 62 1 0 0 0 0
8 23 1 0 0 0 0
8 63 1 0 0 0 0
9 26 1 0 0 0 0
9 65 1 0 0 0 0
10 29 1 0 0 0 0
10 36 1 0 0 0 0
11 28 1 0 0 0 0
11 66 1 0 0 0 0
12 32 1 0 0 0 0
12 35 1 0 0 0 0
13 33 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 26 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 64 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 67 1 0 0 0 0
35 37 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 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 71 1 0 0 0 0
39 41 2 0 0 0 0
39 72 1 0 0 0 0
40 42 2 0 0 0 0
40 73 1 0 0 0 0
41 42 1 0 0 0 0
41 74 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
6-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18-,21-,22-,24+,25+,26+,27?,28-,29?/m1/s1
4.3 InChlKey
OXTGLFRGBDFBHI-FFIOIDJNSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)O)O)O)O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)OC)OC)CO)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
