3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-3.6488 2.3131 -0.1537 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -3.2790 -0.1272 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 2.5175 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2861 -0.7383 0.2582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5274 -0.4493 -0.5206 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5637 -1.4907 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 0.5188 0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4771 0.9731 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9985 1.3718 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -1.5367 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6382 1.2527 1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 0.1986 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 1.2193 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4713 -1.1346 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3674 0.9067 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8239 -1.4475 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 -0.4269 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2241 -0.7685 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 -0.7638 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9768 -1.2696 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8814 -2.5260 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8466 1.0820 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0893 1.5995 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 2.4514 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 1.1185 -1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0920 -1.0639 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 -1.6437 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7686 -2.5490 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 1.3449 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2402 2.2716 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 0.7266 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 -1.9673 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 3.0936 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7238 -0.7007 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7273 -0.1021 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4176 -1.7612 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 33 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 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dibromo-6-[(1S,2R,5R)-1,2-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-methylphenol
4.2 InChl
InChI=1S/C15H18Br2O/c1-8-11(16)6-10(13(18)12(8)17)14(2)5-4-9-7-15(9,14)3/h6,9,18H,4-5,7H2,1-3H3/t9-,14+,15+/m1/s1
4.3 InChlKey
RZKAMLNZFWGFSP-NKZPBKNFSA-N
4.4 Canonical SMILES
CC1=C(C=C(C(=C1Br)O)[C@@]2(CC[C@H]3[C@@]2(C3)C)C)Br
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
