3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-3.0344 -1.2977 -1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 1.4467 -1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 2.6751 0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 -2.4378 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0944 0.1796 1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 -1.2801 -0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 -0.7317 0.6227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8522 -0.5609 -0.7971 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1749 -0.2416 0.6146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9652 0.9112 -0.9899 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2652 0.3223 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8529 -1.5805 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 1.3308 0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2146 1.2298 0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5928 -2.1234 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 -1.1122 -0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7646 -0.2714 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 1.7035 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 -0.5493 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 0.9269 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 1.4607 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5065 1.2033 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7814 0.8057 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 -0.1704 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8199 -1.2247 -2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 -2.5372 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7962 1.2126 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1068 1.9153 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 -2.1860 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -2.3737 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 -2.9123 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 -1.1727 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 -1.2724 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 0.3958 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 2.7808 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 2.8382 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 -2.4210 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 0.1644 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 1.0504 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 1.1907 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 2.5523 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 19 2 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 15 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
4.2 InChl
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
4.3 InChlKey
LINOMUASTDIRTM-QGRHZQQGSA-N
4.4 Canonical SMILES
CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)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
