3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
5.0802 0.9792 0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9629 1.2909 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4202 4.5861 -0.6044 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3268 2.5991 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0511 3.3439 -1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 0.0666 -1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6743 -0.9385 1.9931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 0.1217 1.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4871 -5.1997 -0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -3.1535 -3.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -3.4330 -1.9316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -4.4498 1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8374 -0.9406 3.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1812 3.2149 -1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6505 2.0048 -1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1834 3.1774 -0.6292 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9305 2.5189 0.5312 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6780 2.9436 -0.5231 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4985 1.0569 0.6915 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3655 1.4680 -0.2761 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1314 0.3992 1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 0.0059 -0.5223 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8107 -1.8334 -0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3648 -0.4985 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 -1.8817 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 -2.9942 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8165 0.1584 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4733 -0.9751 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -0.3410 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 -2.9016 -2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 -4.2732 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 -6.4823 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7161 -0.2544 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 0.3179 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0952 0.0896 1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2863 0.5951 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 1.6789 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5256 -0.0123 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3024 2.1552 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6533 0.4641 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5415 1.5479 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8797 3.7785 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5673 2.8219 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7434 3.0783 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2456 3.5613 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7774 0.4669 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 0.8993 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8277 0.9110 2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2235 0.3959 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 -0.7183 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 -1.9206 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 4.9310 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5085 2.0705 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 2.8017 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8702 -2.8002 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -3.1390 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 1.1245 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 -0.9123 -3.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0862 -1.3365 2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -1.4317 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 0.0724 3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1183 -3.8344 -4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1170 -6.3883 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 -7.1236 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7599 -6.9345 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 0.8870 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3006 -0.5147 2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2070 2.1494 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6311 -0.8590 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6127 -0.0185 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4153 1.4641 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 4.6034 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5154 4.2120 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1746 3.0607 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 52 1 0 0 0 0
4 17 1 0 0 0 0
4 53 1 0 0 0 0
5 18 1 0 0 0 0
5 54 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 21 1 0 0 0 0
7 59 1 0 0 0 0
8 29 1 0 0 0 0
8 33 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 30 1 0 0 0 0
10 62 1 0 0 0 0
11 30 2 0 0 0 0
12 31 2 0 0 0 0
13 33 2 0 0 0 0
14 39 1 0 0 0 0
14 42 1 0 0 0 0
15 41 1 0 0 0 0
15 71 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 66 1 0 0 0 0
35 36 1 0 0 0 0
35 67 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
40 41 1 0 0 0 0
40 70 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
(4S,5E,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
4.2 InChl
InChI=1S/C27H32O15/c1-37-18-9-13(3-5-17(18)29)4-6-20(30)39-8-7-14-15(10-21(31)38-2)16(25(35)36)12-40-26(14)42-27-24(34)23(33)22(32)19(11-28)41-27/h3-7,9,12,15,19,22-24,26-29,32-34H,8,10-11H2,1-2H3,(H,35,36)/b6-4+,14-7+/t15-,19+,22+,23-,24+,26-,27-/m0/s1
4.3 InChlKey
HWTKLHMQRXNNDR-JBJPOTSGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC/C=C/2\[C@@H](C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CC(=O)OC)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
