3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 28 0 1 0 0 0 0 0999 V2000
-3.0635 -0.8450 0.1516 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4715 1.9492 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 -0.4257 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 0.7021 -0.4292 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1585 -1.3187 0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2405 -0.0227 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -1.4296 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 -0.4145 0.7765 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8415 0.9027 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 -0.0164 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 -1.0470 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 1.9655 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 -2.2944 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -0.0808 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 0.4640 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 -1.7195 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 -2.1831 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -0.3627 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2555 0.5665 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4281 -0.9050 2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 0.6075 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 -1.3212 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6556 -1.9557 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -0.3488 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 2.6808 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 2.4621 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 1.7580 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
4.2 InChl
InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3/t6-,7+,10+/m1/s1
4.3 InChlKey
NJQADTYRAYFBJN-FWWHASMVSA-N
4.4 Canonical SMILES
CC1(C2CCC1(C(=O)C2Br)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H](C1(C)C)[C@@H](C2=O)Br
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