3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
4.3534 -1.9987 0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1122 -1.0412 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 -1.5288 -0.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4301 -2.9497 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 -0.1669 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4080 -0.5784 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2555 1.2156 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2891 -0.7532 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 2.2668 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 -0.1221 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0411 1.4542 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 -1.8999 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 3.5566 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6463 -0.6594 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 2.7438 -1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7011 -2.4372 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8461 2.0387 2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 1.1182 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 0.3462 -2.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 -2.5828 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5377 3.7950 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -1.8169 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 -1.2754 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6437 -3.3070 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 -3.6923 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 -0.2342 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6201 0.4068 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 -0.5284 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0256 4.3860 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 -0.1890 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0200 2.9499 -2.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 -3.3383 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 1.0740 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 2.7564 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0433 2.2456 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 0.9349 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 1.9903 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 1.3723 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 0.7640 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -0.1070 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 -0.3245 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -3.0906 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 -2.0526 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 -3.4273 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 4.7994 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 -2.2351 -0.1803 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 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 21 2 0 0 0 0
13 29 1 0 0 0 0
14 22 2 0 0 0 0
14 30 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[bis(2,6-dimethylphenyl)methoxymethyl]oxirane
4.2 InChl
InChI=1S/C20H24O2/c1-13-7-5-8-14(2)18(13)20(22-12-17-11-21-17)19-15(3)9-6-10-16(19)4/h5-10,17,20H,11-12H2,1-4H3
4.3 InChlKey
LIJMMZBEUVMNQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)C(C2=C(C=CC=C2C)C)OCC3CO3
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
