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
-3.6613 -1.7184 -3.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 -0.5587 1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 0.1173 -0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 2.2698 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1260 -0.0118 -0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 2.6594 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1303 -2.4450 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 4.4522 1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0993 -2.2433 3.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0673 4.0528 1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7187 0.6780 -2.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7153 -3.6991 1.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7836 -1.1087 -1.0209 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2338 -0.5958 -2.4058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1319 -1.4606 -0.3562 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4750 0.2464 -2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1222 -0.4026 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 -0.1154 -0.1454 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0259 -1.5160 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 0.1711 -3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 -1.1138 1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 1.0285 0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4188 1.2271 -0.5707 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2352 2.3060 0.1408 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1166 -2.0986 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4034 3.5679 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0551 3.2212 1.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8396 4.4496 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3592 -0.0131 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 -0.9902 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2456 -1.6024 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0477 -1.2554 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0808 -2.5201 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 -2.1730 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8994 -2.8053 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 -2.0262 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4361 -2.4489 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2006 1.2790 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 0.2777 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0734 -0.8722 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3486 0.3636 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 0.8376 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9147 1.1131 -2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 -0.4372 -3.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6110 0.4052 -4.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4965 -2.0656 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 -1.2019 2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 0.5975 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 1.4934 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6359 1.9266 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 4.0785 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 2.7927 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 5.2147 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0609 4.8915 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 3.3517 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 5.3280 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8829 -2.8402 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4575 3.3695 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3947 -1.3910 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 -0.7671 1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8707 -3.0098 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7335 -2.3841 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -3.7740 2.4018 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 29 1 0 0 0 0
6 24 1 0 0 0 0
6 55 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 56 1 0 0 0 0
9 25 2 0 0 0 0
10 28 1 0 0 0 0
10 58 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)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-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)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1
4.3 InChlKey
RFCSGMIUBXUYSE-KLZCBZFCSA-N
4.4 Canonical SMILES
CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=C(C=C4)O)O
4.5 lsomeric 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)CO)O)O)OC(=O)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
