3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
-1.2963 -1.1890 -2.3329 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.0080 -2.4292 0.7233 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.0018 -1.5116 0.4684 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 2.1129 -1.0823 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2013 1.9427 0.0410 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5438 1.5456 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3318 0.6509 -0.0460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5088 -0.5592 -0.6173 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9963 -0.2980 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 -0.4785 0.3541 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8692 0.3516 0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3276 0.1410 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8061 0.9999 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 -0.7712 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2525 -0.1542 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 -0.3538 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -1.4337 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3485 -0.9912 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1328 0.6954 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4538 -0.1006 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 0.1510 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 1.4954 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 0.1105 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 1.7047 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 -1.6279 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3883 -0.4234 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 0.1380 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5202 -1.2130 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1952 0.4002 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4551 -0.0705 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0129 0.0747 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1303 -1.4414 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 1.3500 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol
4.2 InChl
InChI=1S/C10H17Br3Cl2O/c1-9(2,14)6(12)4-7(13)10(3,15)8(16)5-11/h6-8,16H,4-5H2,1-3H3/t6-,7+,8-,10-/m1/s1
4.3 InChlKey
XFGLYIOWLVXLGD-IBCQBUCCSA-N
4.4 Canonical SMILES
C[C@@]([C@H](C[C@H](C(C)(C)Cl)Br)Br)([C@@H](CBr)O)Cl
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
