3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-0.0003 -0.2865 -3.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 1.8051 0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 0.0058 -0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 0.2949 -1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 -0.8628 0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7113 3.1151 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2700 0.9845 -2.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 3.4295 2.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2768 -0.9970 -1.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0558 -1.5041 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 -1.4295 1.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1338 -1.6122 3.2178 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7133 -0.6862 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 0.7221 -1.4114 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0364 1.2160 -0.6763 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8144 -0.5967 -2.0547 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6570 -0.0643 -0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0637 -1.2352 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 0.6004 -0.4348 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3689 2.1850 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8870 -1.5539 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6254 2.4291 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 0.1766 -0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6904 2.9802 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0182 -0.1424 -1.2185 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2591 -0.4344 -0.3747 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9487 -1.4359 0.7378 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6970 -1.0167 1.5124 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8438 -0.7290 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2998 -2.0605 2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 -0.5315 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8319 3.8747 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2301 -1.1542 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6668 -1.0302 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0782 -0.5865 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6152 -1.3579 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4380 -0.4706 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9751 -1.2422 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3864 -0.7985 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 1.4467 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 1.7069 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4597 -0.2080 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8377 -1.8833 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 -1.8393 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -0.2061 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 -1.0659 -3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -1.9360 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4345 -2.4185 -3.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 -1.1129 -3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 3.1802 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9801 1.1303 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7966 -0.9871 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6788 0.4905 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8146 -2.4356 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8567 -0.0631 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0633 -3.0167 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0912 -2.2121 3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4715 1.7462 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4350 0.1390 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9270 -1.8131 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1746 -0.6250 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 3.9103 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 3.3901 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5236 4.8966 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 -2.2930 3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9890 -1.7958 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3766 -0.3396 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3128 -1.7044 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7530 -0.1288 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7041 -1.5007 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2251 -0.9540 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 49 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 32 1 0 0 0 0
7 25 1 0 0 0 0
7 58 1 0 0 0 0
8 24 2 0 0 0 0
9 26 1 0 0 0 0
9 60 1 0 0 0 0
10 27 1 0 0 0 0
10 61 1 0 0 0 0
11 29 2 0 0 0 0
12 30 1 0 0 0 0
12 65 1 0 0 0 0
13 39 1 0 0 0 0
13 71 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
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 31 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 66 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 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 39 2 0 0 0 0
37 69 1 0 0 0 0
38 39 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,5R,7S,7aS)-7-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C26H32O13/c1-26(34)9-15(37-17(29)8-5-12-3-6-13(28)7-4-12)18-14(23(33)35-2)11-36-24(19(18)26)39-25-22(32)21(31)20(30)16(10-27)38-25/h3-8,11,15-16,18-22,24-25,27-28,30-32,34H,9-10H2,1-2H3/b8-5+/t15-,16-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1
4.3 InChlKey
ZGUUHRZMAAUFHL-OKHNFGPGSA-N
4.4 Canonical SMILES
CC1(CC(C2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O
4.5 lsomeric SMILES
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)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
