3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.9805 -2.6939 -1.2399 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 1.0288 2.2725 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 0.0663 0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1866 -0.1852 -0.7459 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3404 1.2417 -0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5209 -1.6679 -0.5958 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4062 0.6637 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 2.5002 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 1.0682 0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8282 -2.0275 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 2.1159 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 2.9116 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7131 -0.2110 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 -3.5132 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1945 -0.2025 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 -0.3750 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5069 -0.3642 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6826 -0.3559 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 0.0126 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1868 1.3164 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 -1.9528 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2888 0.2764 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 0.6152 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 2.3881 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 3.3415 0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 1.9425 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -1.4920 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -1.7404 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1202 2.5588 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 3.9583 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5421 -0.3317 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2846 -1.0952 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -3.8800 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1945 -4.1199 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 -3.6819 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 -0.0670 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -0.5228 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7256 -0.3484 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 18 3 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,7R)-2-[(1R)-1-bromopropyl]-7-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine
4.2 InChl
InChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-11-8-7-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+/t12-,13-,14+,15-/m1/s1
4.3 InChlKey
ZAQAXRPCNVAIRN-BYIXGYDZSA-N
4.4 Canonical SMILES
CC[C@H]([C@@H]1CC=CC[C@@H](O1)[C@@H](C/C=C/C#C)Cl)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
