3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
1.7300 -2.4091 -1.2765 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 -1.9232 0.2502 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 1.4150 -0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 0.4951 1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5475 1.4031 1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 0.3506 -0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6174 -0.0894 0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1871 -0.7829 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6306 -1.2685 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5335 0.9211 -0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1292 1.0149 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 -0.4832 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8377 2.1069 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 -0.1515 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4355 -0.5990 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -0.0123 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -1.6245 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0893 -0.4231 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8753 -1.9423 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7517 1.9100 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 0.7085 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 -0.7982 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 0.3597 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 -1.2936 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 2.9428 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 2.5014 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 1.8253 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 -0.5837 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -0.1822 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 2.0638 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 -0.2226 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 16 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 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,6S)-4-bromo-6-[(E,2R)-4-bromo-2-hydroxybut-3-en-2-yl]-3-methyloxan-3-ol
4.2 InChl
InChI=1S/C10H16Br2O3/c1-9(13,3-4-11)8-5-7(12)10(2,14)6-15-8/h3-4,7-8,13-14H,5-6H2,1-2H3/b4-3+/t7-,8+,9-,10-/m1/s1
4.3 InChlKey
UXIOBFWKWPDFRW-YEBTWRFZSA-N
4.4 Canonical SMILES
C[C@]1(CO[C@@H](C[C@H]1Br)[C@@](C)(/C=C/Br)O)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
