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
-0.1617 -2.6350 1.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.4483 0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 0.3437 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8746 -1.0213 -0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1825 -3.4106 1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8514 0.8777 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 1.7523 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4010 -1.7906 -1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6124 -0.7414 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3017 2.1019 0.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3487 3.4874 1.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8024 -1.6588 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4983 0.5349 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -1.8851 0.8390 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1615 -1.2413 1.4488 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5075 -1.3937 -0.5795 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1213 -0.7806 -0.9181 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4548 -0.3188 0.4424 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5081 -2.3191 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -0.3457 -0.6891 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2170 0.3207 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3960 0.7620 -2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9714 -0.1115 -0.6059 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5764 0.6690 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2611 -0.9123 -0.4266 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4801 0.0070 -0.3483 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9088 1.8374 0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2493 1.1490 0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0178 0.3420 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6024 2.9038 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9271 1.2836 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3859 1.0841 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9156 -0.2057 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 2.1850 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 -0.3946 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6182 1.9961 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1478 0.7063 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8652 -2.7295 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -0.9303 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7168 -2.2347 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5219 -1.5683 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 0.7023 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 -1.5058 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 -2.6689 2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5108 0.3981 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 0.7218 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4913 1.4934 -3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 -3.6489 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 0.3663 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1982 -1.5445 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7419 0.3958 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9034 2.3200 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2811 0.7603 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 -0.6599 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4606 -1.2483 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3634 3.6900 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5296 2.4603 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4035 -1.1156 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6075 2.2812 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2734 2.4630 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 4.1588 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2346 -1.0407 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8419 3.1974 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2700 2.8626 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9259 1.4063 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4419 -3.6605 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3061 -2.6941 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2097 -2.7749 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 48 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 24 2 0 0 0 0
8 25 1 0 0 0 0
8 55 1 0 0 0 0
9 26 1 0 0 0 0
9 58 1 0 0 0 0
10 28 1 0 0 0 0
10 60 1 0 0 0 0
11 30 1 0 0 0 0
11 61 1 0 0 0 0
12 35 1 0 0 0 0
12 38 1 0 0 0 0
13 37 1 0 0 0 0
13 65 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1
4.3 InChlKey
RMSKZOXJAHOIER-GGKKSNITSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
