3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.1608 2.5689 -1.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2288 -1.1707 0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 -0.1757 0.6986 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3157 -0.8625 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -1.6813 0.6318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1218 0.5586 -0.0852 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2779 0.2401 0.5018 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2418 2.1093 -0.0681 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2472 -2.4470 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9629 -1.0400 -0.0431 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0604 1.5455 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 -2.3316 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3304 -0.7913 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 -0.8406 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0171 2.6062 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5104 2.7118 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 -0.9998 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 0.2395 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4386 -2.1997 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 0.2580 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 0.1040 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 -3.5025 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2564 -2.2291 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9181 1.6104 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 1.6736 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7588 -3.1916 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 -2.4530 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 0.1459 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 -0.8452 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9488 -1.6068 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 -1.6966 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -0.8837 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 0.0768 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 3.5940 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8633 2.6430 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6188 2.4877 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3987 2.3513 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5067 3.8022 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 -0.1828 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3821 -0.8988 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 -1.9171 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 2.2139 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 -0.4436 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 10 1 0 0 0 0
2 43 1 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 5 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 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 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1aR,4R,4aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
4.2 InChl
InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15+/m1/s1
4.3 InChlKey
DWNPMJOWAWGIMM-HTKHVQBFSA-N
4.4 Canonical SMILES
CC1(C2C1C3C(CCC3(C)O)C(CC2)(C)O)C
4.5 lsomeric SMILES
C[C@]1(CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@H]1CC[C@]3(C)O)O
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
