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
-2.2081 2.5093 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2197 1.6400 -0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 -2.2828 -0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 -2.6825 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9870 1.9437 0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3600 1.4888 0.4982 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1578 1.2747 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1238 0.2912 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 2.9249 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 -0.9649 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1780 0.7902 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -0.3551 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -1.5468 0.5325 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4581 -1.4405 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 -1.1590 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0373 -0.1726 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 -2.2067 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 1.0482 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 -1.1000 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6822 1.7972 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 1.9971 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6986 0.4455 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9322 0.0997 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1931 0.5230 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 2.4085 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 3.6094 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9527 3.5389 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5547 -1.7541 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 -0.7480 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 -2.2327 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 -0.5727 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2527 1.6110 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7619 -1.2486 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9778 -2.0739 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0251 -0.7173 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8R,10S)-3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one
4.2 InChl
InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3/t10-,12+,15-/m1/s1
4.3 InChlKey
NJMLHRWYACXVHJ-IFUGULHKSA-N
4.4 Canonical SMILES
CC1=COC2=C1C3C=C(CCC4C(C2)(O4)C)C(=O)O3
4.5 lsomeric SMILES
CC1=COC2=C1[C@H]3C=C(CC[C@H]4[C@@](C2)(O4)C)C(=O)O3
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
