3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
1.8180 2.5373 1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 -3.0384 -0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1185 1.8607 1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7062 0.5464 0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1914 -0.6476 -0.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7675 1.6564 0.0369 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8933 -2.0458 0.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7465 0.9946 0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7001 -0.3823 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 0.8402 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 -0.1322 -0.1621 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6114 -2.3785 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 -1.3588 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 0.3931 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5997 2.4978 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5295 -2.2767 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4534 1.6301 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 -0.6962 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 0.2872 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 -0.6109 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7845 1.6018 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -0.1618 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3471 -1.2304 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 0.5347 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 1.3940 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7105 -0.4661 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7337 -3.3377 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 -2.5867 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 -1.9072 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 -1.0562 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 0.6782 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 3.1934 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 1.8848 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 3.1249 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6121 -2.1173 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 -3.3169 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 -1.6365 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5735 3.1367 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 -3.9169 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 1.3321 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8798 2.5013 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 1.9305 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2175 1.4369 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 -0.2629 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3390 -1.4294 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9844 -1.2240 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 7 1 0 0 0 0
2 39 1 0 0 0 0
3 8 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 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
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aR,4R,7S,8R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
4.2 InChl
InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14+,15-/m0/s1
4.3 InChlKey
CXQOZINRAFPQEX-QFEQQRJNSA-N
4.4 Canonical SMILES
CC(C)C1CCC(C2CCC(C2C1O)(C)O)(C)O
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@@]([C@@H]2CC[C@]([C@H]2[C@@H]1O)(C)O)(C)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
