3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
2.3669 1.3052 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 1.9954 -1.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 0.6555 -1.2978 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 0.6149 0.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 3.3027 0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 2.6527 1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 0.5892 2.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3898 -1.9248 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 4.2560 -1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -2.0597 0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 1.9683 0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 2.0260 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5163 -2.1295 0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 -4.6916 -0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 1.8532 -0.8887 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9527 3.2391 -0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2972 3.3359 -1.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7073 1.6059 -0.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1375 1.0675 -0.9674 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6455 1.7487 0.8324 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9288 0.4017 1.4960 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3572 -0.6294 0.4487 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3872 -0.6522 -0.7389 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3818 4.2663 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 -1.5650 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 -0.0400 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -1.3658 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6992 0.7592 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 0.0193 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 -2.2375 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9437 -1.3578 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1863 0.6820 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1355 -2.0827 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5726 -2.3322 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 -2.9680 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 -0.0450 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3520 -1.4247 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -3.1574 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 -3.7933 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8027 -3.8880 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8514 1.8850 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 4.0227 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 3.6163 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 2.5797 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2423 0.2177 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5978 2.1812 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 0.0544 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3739 -0.4025 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4056 -1.0249 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9970 5.2899 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7595 3.9904 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0007 -2.5983 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1899 -1.5527 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8531 -1.2160 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 4.2287 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 3.4937 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7774 0.8816 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 -2.1233 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1343 4.8729 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1184 -3.1576 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 -1.7771 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0445 -2.9028 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3245 0.4696 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 -3.2310 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -4.3562 -2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 2.4266 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2587 -1.5175 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 -5.1158 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 55 1 0 0 0 0
6 20 1 0 0 0 0
6 56 1 0 0 0 0
7 21 1 0 0 0 0
7 57 1 0 0 0 0
8 22 1 0 0 0 0
8 58 1 0 0 0 0
9 24 1 0 0 0 0
9 59 1 0 0 0 0
10 27 1 0 0 0 0
10 31 1 0 0 0 0
11 28 2 0 0 0 0
12 32 1 0 0 0 0
12 66 1 0 0 0 0
13 37 1 0 0 0 0
13 67 1 0 0 0 0
14 40 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 24 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 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
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
31 33 2 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
33 60 1 0 0 0 0
34 38 1 0 0 0 0
34 61 1 0 0 0 0
35 39 2 0 0 0 0
35 62 1 0 0 0 0
36 37 2 0 0 0 0
36 63 1 0 0 0 0
38 40 2 0 0 0 0
38 64 1 0 0 0 0
39 40 1 0 0 0 0
39 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C26H28O14/c1-9-17(31)20(34)21(35)25(36-9)40-24-18(32)15(8-27)38-26(24)39-23-19(33)16-13(30)6-12(29)7-14(16)37-22(23)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,15-,17-,18+,20+,21-,24+,25-,26+/m0/s1
4.3 InChlKey
NRVLSEXRPWZCQQ-MNSPHIPTSA-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](O[C@@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)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
