3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-0.2432 1.3524 1.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 1.2488 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 1.3072 -1.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 0.1082 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 1.0521 0.7204 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3125 0.7499 -0.1638 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2811 -0.2683 0.9435 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9745 0.8729 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0948 -0.7782 0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5120 -1.2921 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 1.4895 0.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0031 -1.3797 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6769 1.0615 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2384 0.8868 -0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2530 -0.6091 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9780 -2.4269 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 -1.0629 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2125 0.1252 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 -2.4374 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 1.6819 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5532 -0.5240 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7343 1.3959 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 0.7861 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 -0.8968 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 2.5627 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 -2.4442 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -1.3046 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 2.1242 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 0.8229 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5411 0.4885 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -2.6988 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3318 -3.1048 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 1.9772 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 2.2367 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 -2.5675 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1670 -3.1978 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -2.6317 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,7R,8S,9S,10R,12S)-7,8-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
4.2 InChl
InChI=1S/C15H18O4/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)19-15(10,18)13(14)17/h8-9,11,13,17-18H,1,4-5H2,2-3H3/t8-,9+,11-,13+,14-,15-/m1/s1
4.3 InChlKey
LJLXBYGPGVKTBK-NRLMIDHWSA-N
4.4 Canonical SMILES
CC1=C2CC3C(=C)C4CC4C3(C(C2(OC1=O)O)O)C
4.5 lsomeric SMILES
CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@@H]([C@@]2(OC1=O)O)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
