3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-0.5184 -2.5118 1.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 -0.2719 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7918 3.1221 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 -4.4774 0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 1.1073 -1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 -0.0364 2.3705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5752 -1.2971 -0.7991 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3910 -0.1817 -1.2669 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9163 -1.2489 0.6951 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1430 1.2594 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 -2.6712 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3971 -1.0853 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 1.5031 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 -3.3571 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0519 0.0331 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 1.3619 1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5595 2.4385 0.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5610 1.9832 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4177 -3.2743 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7051 1.2132 -3.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5470 0.0106 1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5789 0.6243 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 0.9418 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 -0.1279 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9468 2.1788 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8082 2.7637 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 -1.2463 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 -0.3614 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3383 -0.4903 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 1.9641 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0704 1.5626 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -1.9834 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7593 1.7373 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 1.2220 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 3.1979 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 2.1109 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3807 -2.7635 -3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -4.2862 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5787 0.1470 -3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 1.7712 -3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 1.5026 -3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8126 0.3417 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9672 -0.9916 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0329 0.6719 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 3.5415 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6326 -0.0332 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -1.1288 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 2.8716 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8074 2.9688 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 2.1161 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 3.7097 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7928 -0.1838 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 45 1 0 0 0 0
4 14 2 0 0 0 0
5 22 2 0 0 0 0
6 24 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 12 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
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 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
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
4.2 InChl
InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8-,12-7-,14-5+/t15-,16+,17+,18-/m0/s1
4.3 InChlKey
JZJVLLYTTWUPBF-NQIXEDOISA-N
4.4 Canonical SMILES
CC=C(CO)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C
4.5 lsomeric SMILES
C/C=C(\CO)/C(=O)O[C@@H]1C/C(=C\[C@H](C/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/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
