3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.9320 -2.1517 1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9511 0.5097 0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 2.8429 -0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -0.3804 -0.2883 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3621 0.7619 0.6393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0387 -1.4265 -0.1830 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4953 -0.9085 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 0.5900 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 0.1566 0.2961 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2850 -0.5428 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4455 1.4380 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 2.0878 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 -0.4734 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 2.4699 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -2.4171 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 -1.6641 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1448 -0.8922 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9053 -0.0062 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 0.7105 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7528 -1.5653 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 -1.5596 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 0.2872 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4688 1.4935 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 0.4550 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 -0.1335 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 -1.0691 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 1.9440 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 1.1967 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 2.6761 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 3.4143 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1682 -3.0509 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 -3.0909 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1177 -1.9105 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 -2.7422 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 -1.3777 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 -2.5139 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1935 -2.0172 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 -0.0697 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 -1.7481 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 -1.1888 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8270 0.1043 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 13 1 0 0 0 0
2 41 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 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 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,7R,8aS)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-4-one
4.2 InChl
InChI=1S/C14H24O3/c1-13(2,16)9-4-5-12(15)10-6-7-14(3,17)11(10)8-9/h9-11,16-17H,4-8H2,1-3H3/t9-,10-,11+,14-/m1/s1
4.3 InChlKey
CBAIWCFSNJGPTD-NJBDSQKTSA-N
4.4 Canonical SMILES
C[C@]1(CC[C@@H]2[C@@H]1C[C@@H](CCC2=O)C(C)(C)O)O
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
