3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-2.8470 -0.5857 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 -2.8308 -2.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0876 -2.3302 1.5371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 -1.0116 -0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 -2.6184 -1.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 1.2520 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3846 -1.6624 -0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1157 0.5093 -1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3727 3.0248 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 0.9981 1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 3.6810 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6881 -1.5720 -0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9657 -1.6322 0.8571 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6427 -2.9402 -0.7692 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1157 -3.3613 -0.8420 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6586 -2.9727 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 -1.2822 0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7921 -1.4541 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 -3.9403 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9318 -3.5952 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6074 -0.0735 0.1376 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9367 -0.3830 -0.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9940 0.6698 -0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4461 2.0841 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0974 2.2439 0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4000 0.6765 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4752 3.6097 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 1.6596 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 3.0266 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 1.2156 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 3.9500 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5223 2.1388 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2688 3.5060 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8120 -0.8052 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 -4.4254 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 -2.8740 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 -3.7432 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -0.3916 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -0.6076 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 -2.3416 2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7684 -1.3250 2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1533 -4.9817 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 -3.6656 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 -4.3103 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7475 -2.8877 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7323 -0.1804 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 -0.4581 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3758 0.5328 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3448 2.2987 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 2.1330 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 3.7436 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 4.4219 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5112 -1.6183 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 0.6082 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4592 2.8517 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 3.3927 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 0.1616 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8490 4.5536 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8821 5.0145 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4485 1.7938 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9976 4.2248 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 53 1 0 0 0 0
8 23 1 0 0 0 0
8 54 1 0 0 0 0
9 24 1 0 0 0 0
9 55 1 0 0 0 0
10 26 2 0 0 0 0
11 27 1 0 0 0 0
11 58 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 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 33 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] benzoate
4.2 InChl
InChI=1S/C22H28O11/c1-21(33-18(28)11-5-3-2-4-6-11)9-13(24)22(29)7-8-30-20(17(21)22)32-19-16(27)15(26)14(25)12(10-23)31-19/h2-8,12-17,19-20,23-27,29H,9-10H2,1H3/t12-,13-,14-,15+,16-,17-,19+,20+,21+,22-/m1/s1
4.3 InChlKey
SMCDFJHVOYELKQ-UHXGZAEASA-N
4.4 Canonical SMILES
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)C4=CC=CC=C4
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
