3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-0.3267 2.2852 1.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7240 0.9687 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4021 0.5171 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 2.3028 0.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0292 3.2765 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1695 0.8944 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 2.6983 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 0.4439 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 1.3477 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 -0.9148 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 0.0951 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 -0.2032 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 0.5560 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 -1.8542 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 -1.6413 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2428 -0.2012 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 -3.0448 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 -3.9456 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -3.5806 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 2.7509 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8857 4.2269 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 3.4922 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4737 2.5810 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 3.3748 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9416 -1.2865 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 -0.8333 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 -0.9175 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4110 1.5551 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 3.1943 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0096 -1.5320 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -2.1030 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 -2.2687 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 -1.6663 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 0.8212 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2241 -0.6873 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6454 -0.7211 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 0.0651 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 -4.1304 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 -3.5020 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 -4.9049 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 -4.6687 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 -3.3729 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3916 -3.2001 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 9 2 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 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 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 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
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C16H24O3/c1-11(2)5-6-12-13(9-10-16(3,4)19)15(18)8-7-14(12)17/h5,9-10,15,18-19H,6-8H2,1-4H3/b10-9+/t15-/m0/s1
4.3 InChlKey
RTSLFDJEKOAUBR-FEAKQIBJSA-N
4.4 Canonical SMILES
CC(=CCC1=C([C@H](CCC1=O)O)/C=C/C(C)(C)O)C
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
