3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
2.6157 1.2717 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 0.1778 1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2683 1.3200 0.6404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1319 0.9443 -0.3009 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1482 0.0876 0.7619 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5298 0.7011 1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0023 -0.5973 -0.1243 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4466 -1.0181 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 1.5496 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -1.2053 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 0.9698 -0.8621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3320 -0.5537 -1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5652 1.3753 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9901 -2.1566 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 -0.9550 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 0.1889 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 -2.1001 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 2.2819 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 0.2050 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5388 -0.8057 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 1.2368 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7225 0.1912 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4689 1.3730 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2091 2.6425 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4653 -1.0651 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 -2.2900 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 1.4677 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8854 -0.7917 -1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5255 0.9300 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6933 2.4635 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 1.1047 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0428 -2.3670 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4011 -2.9004 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 -2.9387 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 -2.2362 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,7R,9R,10R,12S)-9-methyl-4,13-dimethylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
4.2 InChl
InChI=1S/C15H18O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h9-13H,1-2,4-6H2,3H3/t9-,10-,11-,12-,13-,15+/m1/s1
4.3 InChlKey
PAPZBNZNGBHNQX-RWXDJMAFSA-N
4.4 Canonical SMILES
C[C@]12C[C@@H]3[C@H](C[C@@H]1C(=C)[C@@H]4[C@H]2C4)C(=C)C(=O)O3
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
