3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-2.5080 -0.3478 0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2673 2.0533 0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0640 0.0711 -0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7923 -1.7251 -0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 -1.2699 0.4121 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5658 0.7911 -0.3526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7552 -1.9773 -0.4727 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3985 -0.5063 -0.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7219 0.2397 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4131 0.8987 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 -1.7886 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4682 2.0312 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2538 -1.5136 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8793 0.8865 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0408 -3.4881 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 -0.1566 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4071 1.9500 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6290 3.3035 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 2.3257 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -1.0175 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7135 -0.7599 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 -1.6619 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 0.7746 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 -1.5812 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 -0.6612 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 0.4214 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 1.9191 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -2.6304 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6419 -1.8698 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3033 -1.8517 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 -2.2117 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0345 -3.9415 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -3.6989 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 -3.9962 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 1.1571 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 2.8745 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8566 1.8125 -2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2502 4.1521 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 3.6067 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1939 3.2266 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 2.6023 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3704 2.9760 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 2.5397 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 2.8458 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3833 -1.1088 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6180 -1.3083 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9475 0.3072 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 44 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 19 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
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(5S,6R,8S,8aR)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] acetate
4.2 InChl
InChI=1S/C17H26O4/c1-9-6-16(21-11(3)18)14(17(4,5)20)7-13-10(2)15(19)8-12(9)13/h9,12,14,16,20H,6-8H2,1-5H3/t9-,12+,14-,16+/m0/s1
4.3 InChlKey
WGWWLRBCCJXTGQ-UODBANLJSA-N
4.4 Canonical SMILES
CC1CC(C(CC2=C(C(=O)CC12)C)C(C)(C)O)OC(=O)C
4.5 lsomeric SMILES
C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O)OC(=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
