3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.9026 1.3283 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 2.4771 -0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 2.0532 0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 -0.8447 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 0.0858 -0.1528 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0067 0.3349 0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6769 -0.8084 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -2.2003 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 -0.3475 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 1.5024 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5521 -1.0279 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5709 -1.3959 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8813 -1.4742 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 2.4151 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 2.1420 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 1.5218 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0719 2.4498 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4721 1.4895 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8010 0.9820 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 -0.4756 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5785 -0.7565 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7143 -1.4613 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7988 -2.0887 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9348 -2.7937 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 -3.1072 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 0.7511 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8774 0.1299 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 0.1610 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 -1.5566 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 -1.0328 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 -2.8900 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4639 -2.1993 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 -2.6098 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3113 -0.0649 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2871 -1.0510 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5404 -0.9491 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6904 -2.4834 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1183 -1.1882 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 -2.5644 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8295 -1.0326 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 2.5865 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3718 3.3239 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0599 1.1426 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8238 2.9225 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 1.0953 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5817 1.6047 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8299 0.0313 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2906 -1.2247 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2205 -2.3330 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6838 -3.5869 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 -4.1446 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1
4.3 InChlKey
VEMKTZHHVJILDY-UXHICEINSA-N
4.4 Canonical SMILES
CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
4.5 lsomeric SMILES
CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
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
