3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
0.0741 1.7071 -0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 3.5578 -0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3374 -1.6308 0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 3.9066 1.9170 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 1.3882 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5685 0.2881 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3662 1.4056 -0.9423 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9032 1.0494 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 2.4194 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 -1.0425 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2646 2.3526 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 -2.0536 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0238 -1.9823 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7984 -3.3574 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 2.5493 -0.3082 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3065 1.7023 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 3.3065 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 0.4166 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 2.2282 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 -0.3653 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 1.4464 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 0.1496 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 -2.4381 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9403 -2.4738 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 -3.1884 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 -3.2877 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5548 -4.0022 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 -4.0518 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 0.2514 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 1.2207 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4509 1.9656 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5109 0.4883 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 0.4677 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 2.5263 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 2.1455 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9156 3.3970 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 -1.2151 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 -2.7599 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -2.1363 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 -1.0198 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8752 -3.5496 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3219 -4.1816 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4125 -3.3659 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1388 3.2396 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 0.0339 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 3.2373 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 1.8473 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 -0.4548 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 -1.9066 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 -3.1502 2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6015 -3.3299 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0145 -4.5965 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6327 -4.6858 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 11 2 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 17 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 11 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 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 2 0 0 0 0
10 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 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 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3
4.3 InChlKey
FJDPATXIBIBRIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=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
