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
-3.7061 0.7321 0.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 -1.3650 0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 0.4265 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9993 -0.6690 -0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 0.9556 1.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6304 2.2156 -1.9397 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9187 -0.7653 -0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7463 3.5765 2.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 -2.0161 1.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 -3.6827 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 -2.8291 -2.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 0.4163 -1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7986 0.3085 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 0.6774 1.3375 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0368 -0.1496 1.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7186 0.4403 0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5154 0.0112 0.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9189 1.9808 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 1.8425 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 -1.6133 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 0.6819 -0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8881 1.4836 0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9800 1.3947 -0.8280 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6949 3.2362 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2034 -0.0499 -1.2990 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8730 -0.7690 -1.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5530 -2.1064 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7878 -2.5728 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 -2.2525 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 0.4154 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 0.4029 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 -2.8385 2.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 0.3915 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7515 0.3695 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1861 0.7723 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6770 -0.0545 -1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5461 0.7511 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0370 -0.0757 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4716 0.3271 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 0.8226 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 0.0348 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 -0.0871 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 0.0514 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 2.6385 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 1.1413 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 2.5251 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9156 1.7902 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8133 -0.0668 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7153 3.1238 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 4.0687 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3638 -0.3040 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 -3.1601 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7054 -2.3998 -2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 -2.7799 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1576 1.4948 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3565 2.1620 -2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7726 -0.3179 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2653 4.3956 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9419 -3.7717 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 0.3825 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 -3.0748 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 -2.2778 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 -3.7538 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0811 0.3861 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5044 1.1286 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3561 -0.3731 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8796 1.0704 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7480 -0.4080 -2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2929 -0.0110 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 27 1 0 0 0 0
3 16 1 0 0 0 0
3 30 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 55 1 0 0 0 0
6 23 1 0 0 0 0
6 56 1 0 0 0 0
7 25 1 0 0 0 0
7 57 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 28 1 0 0 0 0
9 32 1 0 0 0 0
10 28 2 0 0 0 0
11 29 1 0 0 0 0
11 59 1 0 0 0 0
12 30 2 0 0 0 0
13 39 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 24 1 0 0 0 0
19 44 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 2 0 0 0 0
36 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4+/t16-,17+,19-,20+,21-,22+,23-,25+,26-/m1/s1
4.3 InChlKey
ABYPZHZWILXERF-OQGFTUNZSA-N
4.4 Canonical SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)OC(=O)/C=C/C3=CC=C(C=C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)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
