3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
0.1694 2.0672 -0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6719 3.7581 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 -1.1579 0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 1.3526 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5228 0.3538 0.0686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4582 1.6933 -0.5833 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6636 2.0659 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 1.0686 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8051 -0.8162 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 2.6294 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3278 -2.0003 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5549 -3.0991 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 -2.3325 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9186 2.9055 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2047 2.1494 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 0.8334 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 2.7720 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4848 0.1308 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4956 2.0694 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 0.7488 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 -2.0143 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0164 -2.0089 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 -2.8536 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -2.8723 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 -3.7169 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 -3.7261 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8180 0.1472 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 1.7703 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0248 3.0915 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3577 1.5530 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 2.1029 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9033 0.7494 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4609 0.2964 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5613 1.9716 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5411 -0.6949 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 -2.8143 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 -3.9930 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -3.3587 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5458 -1.5095 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7914 -2.5760 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1564 -3.1974 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 3.8075 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 3.1928 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 0.3737 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2415 3.8005 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 2.5505 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5219 0.2063 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4155 -1.3706 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 -2.8470 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5530 -2.8826 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 -4.3815 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 -4.3986 -0.4603 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 18 1 0 0 0 0
3 21 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 27 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 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 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 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 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3
4.3 InChlKey
SBNFWQZLDJGRLK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)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
