3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-2.1822 1.4730 1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1817 -0.0466 -0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8722 0.2454 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7486 -1.3491 0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0986 0.4576 -2.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 4.0684 -1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0754 -1.7172 -2.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1962 -2.3175 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 5.2198 -0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8177 1.4117 0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5239 -2.1610 3.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8816 -0.3686 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0825 -2.4676 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0514 0.5298 0.4820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2327 1.8214 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8186 0.6870 1.7423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1156 1.2594 1.1646 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6377 2.2833 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5467 0.3262 0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8174 2.8660 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0112 -0.6140 2.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 2.6571 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 -0.2939 -0.2777 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1767 -0.6771 -1.6291 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6989 4.1846 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6373 -1.1054 -1.4851 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8073 -2.1212 -0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1253 -1.6303 0.9238 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2164 0.4494 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1804 -2.6781 2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8873 -0.6737 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1948 -1.0403 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 -1.3655 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8060 -2.0986 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8022 -2.4239 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1098 -2.7904 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -0.3237 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 1.5714 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 1.4297 2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 1.7313 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 2.3483 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 3.2747 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 -0.4984 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 -1.4244 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 -0.9375 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -0.4805 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6162 3.4044 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 0.6209 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 -1.4731 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2869 -0.2360 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3911 -3.0881 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 -0.7150 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6561 -3.5913 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2119 -2.9248 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6142 1.1778 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 4.9335 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5047 -2.4849 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5723 -1.4681 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 -2.8450 3.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 -1.0954 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2613 -2.9608 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5740 -3.6164 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 0.2944 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3376 -3.2169 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 24 1 0 0 0 0
5 55 1 0 0 0 0
6 25 1 0 0 0 0
6 56 1 0 0 0 0
7 26 1 0 0 0 0
7 57 1 0 0 0 0
8 27 1 0 0 0 0
8 58 1 0 0 0 0
9 25 2 0 0 0 0
10 29 2 0 0 0 0
11 30 1 0 0 0 0
11 59 1 0 0 0 0
12 32 1 0 0 0 0
12 63 1 0 0 0 0
13 34 1 0 0 0 0
13 64 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 37 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 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 26 1 0 0 0 0
24 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,6S,7R,7aS)-6-(2,3-dihydroxybenzoyl)oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C23H28O13/c1-8-13(34-21(32)9-3-2-4-12(25)16(9)26)5-10-11(20(30)31)7-33-22(15(8)10)36-23-19(29)18(28)17(27)14(6-24)35-23/h2-4,7-8,10,13-15,17-19,22-29H,5-6H2,1H3,(H,30,31)/t8-,10+,13-,14+,15+,17+,18-,19+,22-,23-/m0/s1
4.3 InChlKey
CAKNXIQZWKLNKL-AOLCZBGXSA-N
4.4 Canonical SMILES
CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=C(C(=CC=C4)O)O
4.5 lsomeric SMILES
C[C@H]1[C@H](C[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)O)OC(=O)C4=C(C(=CC=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
