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
-2.7234 2.0223 -0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 0.7843 -0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6513 -0.6592 -1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3409 -0.9018 -0.7014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4838 0.0211 -0.1263 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9318 -2.1039 0.1801 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0794 0.4554 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 0.9220 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 -1.3017 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5784 -2.3827 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7906 0.7855 0.1337 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8492 -0.8965 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 1.2064 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 0.4092 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -2.0190 1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 -0.0221 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9183 1.1164 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 2.5641 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8185 -0.9769 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3841 -0.1778 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 -2.9939 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4220 1.9154 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2909 1.0585 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -1.1297 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5048 -1.7580 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -2.5955 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7793 -3.3105 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3918 -1.7216 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -0.8998 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -2.9258 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0029 -1.1663 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5167 -1.9318 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 0.6419 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 -0.7869 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 0.2365 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 1.8223 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 1.6347 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 3.2399 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 2.9938 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 2.5336 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6696 1.8185 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4399 -1.1481 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 41 1 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 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
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 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
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
4.2 InChl
InChI=1S/C15H24O3/c1-9-4-5-11(15(3,18)8-16)6-13-10(2)14(17)7-12(9)13/h9,11-12,16,18H,4-8H2,1-3H3/t9-,11+,12-,15-/m0/s1
4.3 InChlKey
NLSBDWZKYCNOBY-LIBKGXAOSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)[C@](C)(CO)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
