3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-2.6676 -1.4558 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -0.6709 -1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 0.2527 -1.1188 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4723 -0.8696 0.5604 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2804 0.0046 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 1.1247 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 1.3154 -0.3658 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9623 -0.9555 0.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2378 0.7629 -2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 0.0235 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0959 -2.2783 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 0.3594 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0765 2.2254 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5628 0.6115 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 -0.8185 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6001 -0.5443 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1818 1.1962 2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4787 1.7647 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 -2.0481 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 -0.7262 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 -0.4119 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7978 -0.4691 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7450 0.9881 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 2.1181 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 0.7137 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6312 1.8538 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 -1.6398 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 1.7596 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 0.8231 -2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 0.0930 -3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 -0.5918 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3601 0.2994 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -2.7578 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1617 -2.9137 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 -2.2625 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 2.3646 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 3.2154 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 1.8240 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4253 -1.1378 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 -0.2343 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2226 0.6111 3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8225 2.0711 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 1.5545 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 2.2119 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2998 2.5485 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5198 1.4415 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8921 -2.6855 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3471 -2.6395 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3188 -1.7638 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-3,4-dimethyl-2H-furan-5-one
4.2 InChl
InChI=1S/C17H30O2/c1-7-8-11(2)9-12(3)10-13(4)16-14(5)15(6)17(18)19-16/h11-13,16H,7-10H2,1-6H3/t11-,12-,13-,16?/m0/s1
4.3 InChlKey
QBQDBUSCOQHQQT-YKKKNFCPSA-N
4.4 Canonical SMILES
CCC[C@H](C)C[C@H](C)C[C@H](C)C1C(=C(C(=O)O1)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
