3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-2.8392 0.3791 -2.6472 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 1.3257 0.6947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9390 0.7606 -0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 -1.4819 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 -0.5340 0.1318 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3856 -0.9334 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 0.8898 0.7547 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1819 0.2296 -0.7021 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4379 1.9520 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 1.6072 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 -1.6379 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5118 -2.2341 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0737 -1.2795 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 0.9892 2.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 0.8497 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5013 -1.5445 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 -0.4919 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 1.6675 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 -0.5133 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5132 -0.4742 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2574 0.0173 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 2.1046 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 2.9276 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 1.6513 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 2.3888 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2778 -2.6162 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1279 -1.6879 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 -2.3817 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 -3.1249 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8583 -2.2224 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 -1.7860 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3198 -0.4035 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4651 -1.9537 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 1.9707 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 0.8765 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 0.2614 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0979 0.8934 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 -2.4463 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8297 2.4207 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0712 2.1867 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aS,7R,9aS,10aR)-7-bromo-6,6,9a-trimethyl-5,5a,7,8,9,10a-hexahydro-1H-furo[3,4-b][1]benzoxepin-3-one
4.2 InChl
InChI=1S/C15H21BrO3/c1-14(2)11-5-4-9-10(8-18-13(9)17)19-15(11,3)7-6-12(14)16/h4,10-12H,5-8H2,1-3H3/t10-,11-,12+,15-/m0/s1
4.3 InChlKey
BEMNKPXNGWTBLQ-OHTBPHCPSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C([C@@H]1CC=C3[C@@H](O2)COC3=O)(C)C)Br
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
