3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-2.7055 2.4148 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6336 0.4976 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8784 4.5580 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7904 -0.5126 -1.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 -0.9847 -1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2356 -1.8945 -0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9000 0.1532 -1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 1.1773 0.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3035 0.1061 -0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1545 1.1101 -0.0567 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1794 -1.3422 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 2.6125 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 0.1128 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 -2.1722 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 3.3512 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8892 -0.7447 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2901 -1.9931 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2727 -3.1375 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 -2.6470 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 3.2567 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -2.3443 -1.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 -0.6689 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 -0.3183 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7684 -0.3328 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1619 -0.5755 0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5668 0.4369 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5573 -0.1189 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 1.1570 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 0.1088 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1661 0.9502 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 -1.2674 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 -1.9713 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 -0.0282 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3418 -1.7723 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2953 -2.3223 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3812 -3.5221 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 -3.9748 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6642 -2.4858 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 2.7677 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 4.3098 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3954 -1.4051 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8361 -3.1070 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 -2.6617 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1394 -1.5868 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9626 0.1643 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 -0.5412 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9982 0.3223 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5249 1.4660 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 0.3578 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -0.1209 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5680 0.0518 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 -2.5189 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4768 0.2603 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
5 23 2 0 0 0 0
6 25 1 0 0 0 0
6 52 1 0 0 0 0
7 26 1 0 0 0 0
7 53 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
4.2 InChl
InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1
4.3 InChlKey
ZTDFZLVUIVPZDU-QGNHJMHWSA-N
4.4 Canonical SMILES
CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO
4.5 lsomeric SMILES
C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)O2)/CO
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
