3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-3.0418 -0.6203 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3758 -4.7334 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1224 -2.5293 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0055 -5.1853 -1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -2.4307 -1.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1379 -3.1120 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3422 1.6476 -1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0398 -1.1220 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8349 1.5653 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8343 -5.5493 0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 1.8191 -0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 5.8242 0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 5.8230 0.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1245 -0.4841 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9207 -4.4221 -0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3436 -1.7317 0.2936 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1869 -3.1174 -0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8370 -2.0575 0.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6792 -0.8309 0.5656 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2587 -3.5782 -0.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2213 0.3981 -0.2199 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9401 -5.1214 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 -2.9055 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 0.5738 -0.1431 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3140 -4.2639 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 2.3779 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 1.7522 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 2.4992 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 2.6660 -0.2607 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3627 3.7469 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 3.8662 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 3.8255 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 4.4951 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 4.6260 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 1.8239 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 2.1191 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 0.7531 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9972 1.3433 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8593 -0.0228 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0028 0.2723 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0491 -1.4780 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 -2.4405 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 -2.4087 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6565 -0.6371 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -3.8674 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5469 0.3294 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0041 -6.2130 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 -4.7891 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7148 -3.1523 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 -3.7821 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 0.8235 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3018 -3.6694 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 -3.7891 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 -6.0303 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -2.8154 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0436 -1.6663 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0958 -1.2820 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5550 1.6471 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7254 -5.4196 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8883 0.6911 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4278 3.0420 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 4.2282 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3040 4.4805 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4501 3.4728 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8565 2.9521 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8364 0.5095 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 6.2535 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8851 1.5784 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8513 -0.8536 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9502 -1.1804 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 17 1 0 0 0 0
5 56 1 0 0 0 0
6 18 1 0 0 0 0
6 55 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 19 1 0 0 0 0
8 57 1 0 0 0 0
9 21 1 0 0 0 0
9 58 1 0 0 0 0
10 25 1 0 0 0 0
10 59 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 33 1 0 0 0 0
12 67 1 0 0 0 0
13 34 2 0 0 0 0
14 40 1 0 0 0 0
14 70 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 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
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
27 28 2 0 0 0 0
27 60 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 35 1 0 0 0 0
29 61 1 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 40 2 0 0 0 0
38 68 1 0 0 0 0
39 40 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H30O14/c27-9-26(35)10-37-25(23(26)34)36-8-18-20(31)21(32)22(33)24(40-18)38-13-5-14(29)19-15(30)7-16(39-17(19)6-13)11-1-3-12(28)4-2-11/h1-6,16,18,20-25,27-29,31-35H,7-10H2/t16-,18+,20+,21-,22+,23-,24+,25+,26+/m0/s1
4.3 InChlKey
NWNGXQLQGVWVHC-URWLGXSFSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C5=CC=C(C=C5)O
4.5 lsomeric SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C5=CC=C(C=C5)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
