3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-2.1731 1.9927 1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 -2.1300 -1.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 -1.5219 1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 -0.7245 0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8403 0.6497 -0.2116 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1109 1.5032 -0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7334 -0.7458 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 -1.9373 -0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2261 0.4827 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 1.2766 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8941 -1.7298 -0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2119 2.6841 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7001 0.5139 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 -3.2198 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -0.9657 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 1.0707 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0246 2.5531 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 0.2479 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 -0.7396 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 0.5157 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 -1.6580 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0243 -0.6704 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1918 0.8179 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 0.2406 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 2.2916 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 1.3828 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 -2.6870 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 -1.1973 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4244 3.4194 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 3.2088 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 2.3672 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7702 -3.4483 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1910 -3.1394 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 -4.0862 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 2.4578 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9018 -2.9149 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 2.8416 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0521 2.8557 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 3.1346 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 -0.7814 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 0.2348 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 0.6931 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 35 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one
4.2 InChl
InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1
4.3 InChlKey
TXIKNNOOLCGADE-OSRDXIQISA-N
4.4 Canonical SMILES
CC(=C1CC2C(CCC2(C)O)C(CC1=O)(C)O)C
4.5 lsomeric SMILES
CC(=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](CC1=O)(C)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
