3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
4.3385 -0.8393 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 2.0214 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 1.4642 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2266 -0.3237 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9122 -2.8631 -1.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2938 1.8886 -1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -3.2506 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4829 -2.2911 2.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4741 3.1380 -1.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 1.2770 2.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1048 -4.2495 -0.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8173 -0.4667 -1.3773 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3991 -1.8172 -0.7956 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0933 0.6846 -0.6791 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8743 -1.9301 -0.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1625 -0.2261 0.8696 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6042 1.2149 0.9507 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5900 0.4228 -0.5886 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4793 0.0762 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1071 1.2814 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4516 1.3584 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 -3.2202 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -0.9108 2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 -0.7256 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 1.4038 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 1.2489 1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 1.3752 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 1.8864 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 1.3099 1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 1.4366 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6935 -0.2072 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6536 1.0900 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8848 -1.0236 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6284 3.5922 -2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2231 -2.1030 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 1.1802 4.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4682 -2.9030 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6465 -0.4379 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8372 -1.9400 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5137 0.8535 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 -1.9118 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 -0.8379 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 1.6825 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1544 0.4403 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 -3.2562 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 -4.1031 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 -0.4931 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 -0.8278 2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5777 -1.7370 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 1.1776 2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2203 1.3950 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4090 -0.3279 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5187 -2.7713 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9269 1.7597 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 1.5264 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5363 1.4336 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 -4.0765 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 -2.7055 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5558 -0.7169 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 4.6079 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5030 3.6547 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8194 2.9809 -3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6025 -2.4317 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 1.1651 4.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 0.2414 4.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 2.0580 4.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0629 -2.5267 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0821 -2.8813 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9305 -4.7506 -0.6402 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 21 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 12 1 0 0 0 0
4 52 1 0 0 0 0
5 13 1 0 0 0 0
5 53 1 0 0 0 0
6 14 1 0 0 0 0
6 54 1 0 0 0 0
7 22 1 0 0 0 0
7 57 1 0 0 0 0
8 23 1 0 0 0 0
8 58 1 0 0 0 0
9 28 1 0 0 0 0
9 34 1 0 0 0 0
10 29 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 69 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 31 2 0 0 0 0
24 49 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 30 2 0 0 0 0
27 51 1 0 0 0 0
28 32 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1
4.3 InChlKey
SPWHQAUMLDQOFU-QXGRHDLQSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)/C=C/CO
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
