3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
1.1623 0.3877 -1.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7523 1.6190 -0.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4016 -2.8451 0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 -0.9511 0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0284 2.9215 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 -2.8834 0.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 2.1781 -1.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 -2.4097 -0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7359 -4.4096 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4480 0.6095 -0.6483 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4389 -0.6733 0.2173 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0386 0.8223 -1.0276 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7738 -1.3940 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6474 -1.6095 0.1156 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5942 -0.5708 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 1.8018 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8822 -2.8008 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 -3.4132 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1678 -3.5173 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8703 2.2517 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 -1.4577 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4925 3.0871 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6079 4.0774 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0857 -0.6784 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 4.1621 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0686 0.0024 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 4.9290 2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 5.1388 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 -3.4329 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1615 0.7263 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3528 0.9938 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4756 -2.6616 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 -0.4177 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 1.2185 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 -1.8555 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5376 -0.8498 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1397 1.5883 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5755 2.0245 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1575 1.2201 -2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 -4.4444 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 -4.5659 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -3.5018 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 2.4046 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 3.5522 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 4.9060 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 4.3457 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 3.9059 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 -1.3821 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6266 0.0724 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 3.6817 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5414 -0.7641 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5480 5.6796 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 4.2488 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 5.4435 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5522 4.6274 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 5.9123 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 5.6365 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7039 0.0254 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8878 1.1889 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7403 1.5133 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 1.4913 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 1.7670 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6152 0.4897 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2229 -2.7078 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 -1.6248 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4657 -3.1037 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 39 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 19 1 0 0 0 0
6 29 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,6R,7S,7aR)-4-(acetyloxymethyl)-7-hydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C23H34O9/c1-13(2)7-19(25)31-18-9-17-16(10-29-15(5)24)11-30-22(32-20(26)8-14(3)4)21(17)23(18,27)12-28-6/h9,11,13-14,18,21-22,27H,7-8,10,12H2,1-6H3/t18-,21+,22-,23+/m1/s1
4.3 InChlKey
PLZXHNBBZHPBIM-MSYGRNIXSA-N
4.4 Canonical SMILES
CC(C)CC(=O)OC1C=C2C(C1(COC)O)C(OC=C2COC(=O)C)OC(=O)CC(C)C
4.5 lsomeric SMILES
CC(C)CC(=O)O[C@@H]1C=C2[C@H]([C@@]1(COC)O)[C@H](OC=C2COC(=O)C)OC(=O)CC(C)C
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
