3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 63 0 1 0 0 0 0 0999 V2000
3.5833 -1.1893 -2.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3968 0.7422 -0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2279 -1.3525 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0613 0.0198 1.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3810 -2.2946 -1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 -1.2304 -0.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6019 -1.4296 -1.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1210 0.0887 0.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3603 -0.2321 -0.6529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3203 -2.3625 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 1.0034 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 -0.4859 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 1.5885 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 2.4698 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1449 -1.6855 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9028 3.0132 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 3.9403 0.0396 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3985 3.3904 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8161 5.3125 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6620 2.0089 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7805 -2.8494 0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9194 0.9104 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 1.9222 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1859 -3.2642 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4652 -1.4610 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2190 -0.4140 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 -3.8189 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3100 -2.3403 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 -2.3897 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 -0.0711 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9518 0.2165 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 -2.0988 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4652 -2.6199 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 -3.2578 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 1.2168 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 1.3824 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 2.6883 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8851 -2.3808 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6170 -2.1749 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6617 -0.7871 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 2.7932 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8775 4.0798 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1503 4.0832 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 3.3699 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 5.2533 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 6.0151 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8294 5.7354 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7730 -2.8555 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9166 1.0161 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 1.2941 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7093 1.5481 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 2.9116 -2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3880 -4.2736 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2063 -3.3268 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 -1.3288 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 -0.5754 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6513 -3.8739 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 -3.5114 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -4.8277 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2674 -2.7194 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1827 -1.3224 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1173 -1.7027 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 12 2 0 0 0 0
5 28 1 0 0 0 0
5 62 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 27 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 28 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,4S,5R)-4-[(1E,3E,5R,7E,9E,11S)-13-hydroxy-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-5-methyl-3,6-dioxabicyclo[3.1.0]hexane-2-carboxylate
4.2 InChl
InChI=1S/C23H34O5/c1-16(13-14-24)10-8-11-18(3)15-17(2)9-6-7-12-19-23(4)21(28-23)20(27-19)22(25)26-5/h6-12,16-17,19-21,24H,13-15H2,1-5H3/b9-6+,10-8+,12-7+,18-11+/t16-,17+,19+,20-,21+,23-/m1/s1
4.3 InChlKey
SAKGBVJMAACEPL-ZAECHEIGSA-N
4.4 Canonical SMILES
C[C@@H](CCO)/C=C/C=C(\C)/C[C@@H](C)/C=C/C=C/[C@H]1[C@@]2([C@@H](O2)[C@@H](O1)C(=O)OC)C
4.5 lsomeric SMILES
-
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
