3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
0.5042 4.6832 2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 1.5489 -1.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 1.5328 -0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 -0.7765 0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 1.1121 -1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0317 -1.4284 -0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 4.0047 -0.7688 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 -3.6104 -0.7409 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 2.8276 -2.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -2.7674 0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 -4.5414 1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0542 -1.9199 -0.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4780 3.1090 0.3949 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6011 3.2851 1.9239 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0244 3.3778 0.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6589 2.6075 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 2.7983 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8779 1.7292 -0.1722 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5018 2.8062 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 2.7613 2.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 1.9978 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6771 0.2640 -0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1927 0.1365 -0.4317 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6771 -1.2570 -0.8320 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8134 3.1920 -1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 -2.3473 -0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3419 -2.0760 -0.3664 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4802 -3.0856 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 -3.5782 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 -3.1413 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 -4.0787 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 -1.7936 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -3.6685 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7525 -1.3832 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7840 -2.3207 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 3.8817 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 4.4683 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 1.5336 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9889 3.0330 3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5070 3.4900 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 1.8420 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 0.9494 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 3.2333 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 1.6754 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 3.0076 3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 4.7811 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 1.6178 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 0.2146 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 0.3674 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 -1.3733 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 -2.3996 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 -2.1235 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6813 -4.1036 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 -3.0250 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 0.9233 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0665 -1.3131 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 4.2852 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -3.5790 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 -5.1328 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 -1.0401 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3093 -4.4086 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 -0.3313 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6384 -2.6975 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 46 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 55 1 0 0 0 0
6 24 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 26 1 0 0 0 0
8 58 1 0 0 0 0
9 25 2 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 29 2 0 0 0 0
12 35 1 0 0 0 0
12 63 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 59 1 0 0 0 0
32 34 2 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1
4.3 InChlKey
IUXOFSAPFXGQID-KLZCBZFCSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)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
