3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-1.1611 0.4369 0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 0.4693 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0450 1.0554 0.3868 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1659 0.4255 -0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3518 1.6286 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 0.6813 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9163 -0.8918 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 0.0276 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4284 2.1648 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9495 -0.9564 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5981 -1.1060 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2674 -1.3017 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 -0.5893 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 -1.7022 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -0.3421 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 1.2600 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 1.6941 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7798 2.6336 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 1.1127 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 -0.2366 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2048 -1.7176 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4029 2.8640 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 2.7295 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6600 1.7472 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4726 -0.9321 -2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5248 -1.8869 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -0.1211 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1407 -2.0574 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 -1.1342 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 -0.3061 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 -1.9098 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -2.6809 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4918 -0.0164 -1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0491 0.4374 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1583 -1.2471 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
8 12 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-5-[(2R,5S)-2-methyl-5-propan-2-yloxolan-2-yl]furan
4.2 InChl
InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3/t11-,13+/m0/s1
4.3 InChlKey
OTCYDBRXABTHJM-WCQYABFASA-N
4.4 Canonical SMILES
CC1=CC=C(O1)[C@]2(CC[C@H](O2)C(C)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
