3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
3.5963 -0.5685 0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 2.5376 0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9480 -0.9622 -1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2906 1.3061 2.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 0.7801 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6575 3.1494 3.7169 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7299 -2.3986 0.5162 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0808 -4.6322 0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 -4.3724 -1.7522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 4.5081 1.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -0.0948 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 2.8796 -3.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9702 2.3363 -3.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0805 -2.7757 2.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 0.8454 0.7559 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8649 1.3505 2.1262 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4238 2.7962 2.3561 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8934 -0.9034 0.2073 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3440 -2.2290 0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9354 1.1493 0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9368 2.9675 2.0370 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5388 -3.3964 0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5581 -3.3762 -1.2838 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1384 -1.9921 -1.7984 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5001 4.4250 2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2828 -1.8774 -3.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3441 0.9849 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 0.3473 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 1.8323 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0203 0.5595 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 2.0461 -2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 1.4061 -2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 1.6103 -2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3270 0.1022 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 0.8859 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3110 -0.6530 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5016 -1.0933 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0559 -0.9298 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4313 -1.8060 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9856 -1.6426 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1732 -2.0806 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7533 -3.0218 3.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 1.3340 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 0.6910 2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 3.4656 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6363 -0.1503 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2494 -2.2168 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3232 0.5530 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 2.3753 2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5043 -3.3483 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5585 -3.6474 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 -1.8001 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0446 5.0605 1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 4.8168 3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3177 -2.0615 -3.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 -2.5778 -3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0332 -0.8624 -3.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 1.6406 3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1179 2.5644 4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8553 -2.2597 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 -5.3470 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7868 -4.4689 -2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 4.1501 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 -0.3286 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 2.3264 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7311 1.0479 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 2.9522 -4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7302 -0.9189 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 -0.5925 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3528 -2.1490 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7228 -1.8196 3.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6684 -2.0890 4.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8592 -3.6475 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5849 -3.5859 4.1471 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 20 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 58 1 0 0 0 0
5 20 1 0 0 0 0
5 27 1 0 0 0 0
6 17 1 0 0 0 0
6 59 1 0 0 0 0
7 19 1 0 0 0 0
7 60 1 0 0 0 0
8 22 1 0 0 0 0
8 61 1 0 0 0 0
9 23 1 0 0 0 0
9 62 1 0 0 0 0
10 25 1 0 0 0 0
10 63 1 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
12 31 1 0 0 0 0
12 67 1 0 0 0 0
13 33 2 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 23 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 26 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 66 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 68 1 0 0 0 0
38 40 2 0 0 0 0
38 69 1 0 0 0 0
39 41 2 0 0 0 0
39 70 1 0 0 0 0
40 41 1 0 0 0 0
40 71 1 0 0 0 0
42 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
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-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
4.3 InChlKey
MLWDGPFGTFOLRJ-CUVHLRMHSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
4.5 lsomeric 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(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)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
