3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
3.1484 1.6548 1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -0.1190 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2355 2.3694 -1.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -0.2424 1.3909 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0160 1.1051 0.7103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3060 1.0117 -0.8071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3821 -0.8359 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 -0.1281 2.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 2.3726 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 0.0480 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 -0.1437 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4301 -2.0716 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 -0.6875 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 -1.9234 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 -2.6154 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3638 -0.6630 -2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2313 0.0593 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 -2.5364 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4494 1.3065 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7438 2.0391 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 -0.9463 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 1.8262 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 0.6352 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 0.6266 3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 -1.0834 3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4515 0.1521 3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5814 2.7711 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7518 2.2982 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8470 3.0975 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8646 0.8166 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3637 -2.6218 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 1.0177 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 -3.5794 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 0.0613 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 -1.3712 -2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -1.2189 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0424 -0.4646 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 -2.7719 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9297 -3.4705 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 -1.8601 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 1.8339 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5821 2.9649 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4991 1.4396 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0647 2.8611 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 32 1 0 0 0 0
2 10 2 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 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 19 2 3 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
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-5-[3-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhexan-2-one
4.2 InChl
InChI=1S/C17H24O3/c1-11-7-8-16(10-15(11)6-5-9-18)13(3)17(20)12(2)14(4)19/h5-8,10,12-13,17-18,20H,9H2,1-4H3
4.3 InChlKey
HNLMCZDKGJJNMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(C)C(C(C)C(=O)C)O)C=CCO
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
