3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
0.2879 2.4862 -1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 0.7123 1.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2184 0.1879 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 1.2157 -0.0722 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 -0.8873 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0246 2.4183 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1013 0.7244 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9788 -1.9586 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 -2.0752 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1107 -3.5096 0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6382 -2.3030 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5782 2.3328 0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4644 0.3266 -0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 1.5424 0.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6007 1.3925 -1.2919 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1635 1.1234 0.9619 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8091 -0.0030 0.1391 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2198 0.0946 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 0.6937 0.5778 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6694 1.3926 -2.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 0.7060 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4260 0.5662 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6364 0.4776 0.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8242 1.1018 -0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0968 0.2790 -0.2506 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8437 -1.2056 -0.5134 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6070 -1.6887 0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9699 -0.9365 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 -3.1366 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 -0.6036 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8290 0.7220 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 -1.6166 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7234 -1.3042 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1884 1.0344 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1355 0.0212 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1331 -3.6300 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5469 3.3069 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3095 2.5977 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 1.9795 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5611 -0.9814 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 -0.7687 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9983 0.0894 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1548 -0.3486 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 2.3131 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 0.5344 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2111 1.3632 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6521 0.5603 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 2.3470 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 0.3395 3.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7996 0.5499 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6019 1.2096 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5076 0.4334 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7192 -1.3731 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7607 -1.6215 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 -3.8144 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 -3.2448 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2258 2.3448 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7583 0.6162 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0897 -1.8276 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0729 1.4885 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9921 -2.6301 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 -4.4316 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5590 1.2891 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9976 -4.2939 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5335 -3.7443 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5959 -3.9511 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0375 4.2814 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9722 3.1529 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9101 3.3599 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 48 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 57 1 0 0 0 0
7 25 1 0 0 0 0
7 58 1 0 0 0 0
8 26 1 0 0 0 0
8 59 1 0 0 0 0
9 28 2 0 0 0 0
10 29 1 0 0 0 0
10 62 1 0 0 0 0
11 33 1 0 0 0 0
11 36 1 0 0 0 0
12 34 1 0 0 0 0
12 37 1 0 0 0 0
13 35 1 0 0 0 0
13 63 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 38 1 0 0 0 0
15 18 1 0 0 0 0
15 20 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 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3,5-dimethoxybenzoate
4.2 InChl
InChI=1S/C24H32O13/c1-24(31)8-14(35-21(30)10-6-12(32-2)17(26)13(7-10)33-3)11-4-5-34-22(16(11)24)37-23-20(29)19(28)18(27)15(9-25)36-23/h4-7,11,14-16,18-20,22-23,25-29,31H,8-9H2,1-3H3/t11-,14+,15+,16+,18+,19-,20+,22-,23-,24-/m0/s1
4.3 InChlKey
GVBVLPSUZPTMSB-PTKOVHFESA-N
4.4 Canonical SMILES
CC1(CC(C2C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=CC(=C(C(=C4)OC)O)OC)O
4.5 lsomeric SMILES
C[C@@]1(C[C@H]([C@H]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)OC(=O)C4=CC(=C(C(=C4)OC)O)OC)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
