3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-6.3339 2.7937 -0.2499 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.4272 -1.6048 -1.9799 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 -1.1148 2.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5395 0.0568 -1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5068 1.0480 -0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 0.5365 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -0.2955 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2790 -0.1387 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2568 -0.5193 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2797 -0.3629 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 -0.7056 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 -0.5385 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 -0.2449 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 -0.3733 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 0.0848 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 0.8968 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 -0.7558 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 -1.4876 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 1.2397 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5927 1.0529 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6177 -0.4416 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7264 -1.3317 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 1.5539 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2950 -0.0614 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2671 0.7133 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 0.6438 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 1.5471 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 -1.2712 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 0.2128 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 0.4936 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 -1.1065 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 -0.6868 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -0.3714 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7704 1.7641 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 -1.6625 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0248 -2.4839 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9109 1.9049 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2614 -2.2093 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 2.4572 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8612 -0.8242 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7883 1.8799 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 24 1 0 0 0 0
4 40 1 0 0 0 0
5 25 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6E)-2,6-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclohexan-1-one
4.2 InChl
InChI=1S/C20H16Br2O3/c21-16-10-12(4-6-18(16)23)8-14-2-1-3-15(20(14)25)9-13-5-7-19(24)17(22)11-13/h4-11,23-24H,1-3H2/b14-8+,15-9+
4.3 InChlKey
YOLKEKNTCBWPSD-VOMDNODZSA-N
4.4 Canonical SMILES
C1CC(=CC2=CC(=C(C=C2)O)Br)C(=O)C(=CC3=CC(=C(C=C3)O)Br)C1
4.5 lsomeric SMILES
C1C/C(=C\C2=CC(=C(C=C2)O)Br)/C(=O)/C(=C/C3=CC(=C(C=C3)O)Br)/C1
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
