3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
0.2470 0.1528 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 0.4781 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 -1.7622 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 1.8571 0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3764 -1.2203 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 0.0080 -0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0504 1.3443 0.3463 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7680 -0.9530 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 1.5789 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 0.3735 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8366 -2.5203 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -1.5034 1.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9441 -0.1951 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 2.5783 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0718 -0.3047 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 -0.5067 0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4028 0.5947 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1529 1.2929 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -0.9502 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -1.7407 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 2.4328 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 1.8108 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1259 -2.8164 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 -3.3541 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 -2.4057 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6075 -1.7979 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 -0.6409 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -2.3297 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0087 -0.2316 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0181 2.6994 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 2.5176 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 3.4890 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 0.2839 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -0.2709 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -0.5448 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3887 0.4218 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 0.6159 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8012 -1.8971 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5649 2.5245 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 10 2 0 0 0 0
3 16 1 0 0 0 0
3 38 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-4-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexan-1-one
4.2 InChl
InChI=1S/C13H22O4/c1-9-6-11(16)7-12(2,3)13(9,17)5-4-10(15)8-14/h4-5,9-10,14-15,17H,6-8H2,1-3H3/b5-4+/t9-,10+,13-/m1/s1
4.3 InChlKey
NPIIJTPCHBVBJO-CJOUMPPPSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=O)CC([C@]1(/C=C/[C@@H](CO)O)O)(C)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
