3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-2.8544 1.3695 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 -2.1566 0.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6113 -1.3793 -0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 0.3047 1.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 0.0956 -0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8585 -0.3784 -0.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5185 -0.1947 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2871 0.1633 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 -1.0764 -0.6337 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7164 0.4620 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0554 0.0174 0.6897 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2716 1.4161 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4919 -1.0947 0.6144 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4444 -1.0409 -1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 1.4584 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2214 0.2243 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 -0.0505 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 -0.8628 1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 2.7231 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -1.4346 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5538 0.6165 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -1.1057 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 -0.8125 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 0.8897 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 -2.0314 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 1.5329 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 0.1673 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -1.2458 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9968 -0.1026 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -1.8597 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -1.1642 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9773 2.3976 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2143 0.2453 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 0.6325 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 -1.9264 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 -0.7153 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0243 -0.5928 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 2.8631 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 3.5847 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3854 2.7651 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 1.9685 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9043 -2.1847 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 -1.5539 -1.2849 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 13 1 0 0 0 0
2 42 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 14 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 17 1 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 29 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 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,2-dihydroxypropan-2-yl)-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one
4.2 InChl
InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3
4.3 InChlKey
DQOOWVDEQWNBKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C(=O)C=C(C12CCC(C2)C(C)(CO)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
