3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-1.3071 2.2149 0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 1.8600 0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3924 -1.0337 1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -0.7042 0.4630 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8182 0.1744 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8287 1.3057 -0.5811 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0270 -2.0240 0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2107 0.7636 -0.1477 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9526 -0.9553 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -0.3063 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 -1.7846 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9123 -2.8671 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 0.1961 -1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -0.9842 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 -0.1833 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8791 0.9784 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8706 1.8022 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 1.5475 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 -0.1579 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 0.6262 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1347 -0.3945 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 1.8893 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2357 -2.5863 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9536 -1.6904 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 -0.5625 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -1.3023 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 -2.7520 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -3.0657 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 -3.8480 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 -2.4401 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1159 0.9636 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4748 -0.6628 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9890 -0.1212 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4523 2.5407 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 1.5285 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 -0.5706 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 1.3287 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 2.7931 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7963 1.9219 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1373 1.0980 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 2.6289 1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 1.4238 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 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
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-[(1R,4R,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15+/m0/s1
4.3 InChlKey
QJOWFYQIUZMPRY-MYZSUADSSA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O
4.5 lsomeric SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@](C=C1)(C)O)O
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
