3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
0.1209 0.5843 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 2.2421 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9457 -0.5409 -0.5176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 -0.5185 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7813 0.3235 -0.0532 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3831 -0.0110 -0.4489 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4948 0.1030 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1925 -1.9858 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8824 -0.2922 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3820 1.0711 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1504 -0.5002 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6681 -0.1195 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1599 -1.1454 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 1.5664 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 0.8788 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5260 -0.2694 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1690 1.3969 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 -0.9082 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3975 0.7582 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 -0.3945 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0039 -1.0771 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2167 -1.1615 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 1.3429 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2409 -0.7388 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2033 -0.1242 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 1.1941 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -0.2875 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 -2.4635 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 -2.1826 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3146 -2.4898 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 -0.5981 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0330 -1.0075 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4959 0.5905 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 0.3468 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7365 -1.4052 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5419 -2.0665 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0020 -0.4673 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 2.1087 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7342 2.2734 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 -0.6774 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 2.2950 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 -1.8033 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 1.1697 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3653 -0.9375 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 -2.1568 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6208 -0.9957 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8974 -0.7129 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1437 -2.2340 -0.5884 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 21 1 0 0 0 0
3 22 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 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C19H26O3/c1-13(2)10-16-17(19(16,3)4)18(20)22-12-15-8-6-14(7-9-15)11-21-5/h6-10,16-17H,11-12H2,1-5H3
4.3 InChlKey
GQNBIMLHUAWKHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC1C(C1(C)C)C(=O)OCC2=CC=C(C=C2)COC)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
