3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.2971 -2.3790 -2.6657 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 3.1323 -0.1167 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 2.8576 1.5774 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 -1.4072 1.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -1.6750 -0.8352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0803 2.9305 -0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 -0.8375 -0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0020 0.6397 0.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4783 -0.3363 1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 -1.4628 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8630 1.5534 0.4891 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2860 -2.3210 1.0942 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4774 -2.5378 -0.3989 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8277 -2.0752 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5847 -1.6835 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 2.1265 -0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9951 -0.9033 0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1574 2.9518 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 -0.6843 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 0.4786 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 1.6325 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 -1.3015 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 1.1339 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -0.3871 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5494 -0.4701 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 1.0613 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 -3.2402 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7267 -3.5739 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4849 -1.0335 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 -2.4687 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8323 1.2918 -1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 0.0536 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5372 3.8287 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0024 2.3653 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 3.3415 -2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0982 -1.5656 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 3.2168 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6755 1.7803 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 11 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 14 2 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C15H17Br2ClO3/c1-7(19)13(18)9-6-10(9)14-12(17)15-11(21-14)5-8(20-15)3-2-4-16/h3-4,7-11,13,15,19H,5-6H2,1H3/t2?,7-,8-,9-,10+,11-,13-,15+/m0/s1
4.3 InChlKey
NPYXITOJUNTZLO-JSPQHUIRSA-N
4.4 Canonical SMILES
C[C@@H]([C@@H]([C@H]1C[C@H]1C2=C([C@H]3[C@@H](O2)C[C@@H](O3)C=C=CBr)Br)Cl)O
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
