3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
2.4858 1.0974 -1.7083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 2.1582 -0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8871 -0.0075 -0.4606 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 -2.1943 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7367 -1.1403 0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 0.6613 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7241 0.1755 0.5657 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8586 1.8342 0.5465 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4731 -0.5670 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 1.7166 0.5266 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0001 -0.4380 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 2.4264 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 -0.4065 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 0.1112 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -1.7270 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.3720 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 2.9835 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 -1.9307 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 0.1553 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 -3.1330 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 -0.4481 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 0.0447 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.1123 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 1.4738 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9819 2.0796 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 -1.4130 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 0.1815 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 2.5058 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 3.4694 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 0.4023 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 0.3669 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 3.4130 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 2.6496 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 3.7857 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 0.3610 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9524 -2.3638 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0869 -2.3927 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -2.2839 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6998 -0.4370 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 1.1724 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 0.1744 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8668 3.1274 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1479 -3.7288 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 -3.2304 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8810 -3.5710 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8425 1.1375 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8718 -0.3092 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3099 -0.3463 -2.6326 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 10 1 0 0 0 0
2 42 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
5 21 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5S,6R,8S,8aS)-6,8a-dihydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]propan-2-yl acetate
4.2 InChl
InChI=1S/C17H26O5/c1-9-6-14(19)13(16(4,5)22-11(3)18)7-12-10(2)15(20)8-17(9,12)21/h9,13-14,19,21H,6-8H2,1-5H3/t9-,13-,14+,17-/m0/s1
4.3 InChlKey
BXQDPWBMABCTAD-IFZOLBBSSA-N
4.4 Canonical SMILES
C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@]12O)C)C(C)(C)OC(=O)C)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
