3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
3.1814 -2.7854 -1.3816 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 1.0778 0.6417 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6616 2.2959 -0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -0.4708 -0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 0.3912 0.8352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7520 1.8094 0.5592 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1440 0.8085 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 1.7480 0.2772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8845 1.2870 -0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8406 -1.6235 -0.2128 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6222 0.0172 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -1.2802 -0.3910 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6164 1.7196 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 -2.5004 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 1.2139 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 -2.7991 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5406 0.1150 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 -0.3240 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8420 -0.7001 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 -0.0003 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 2.6763 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8794 1.3385 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8202 0.0107 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 2.4134 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1242 2.0830 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 -2.2015 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -0.1172 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8083 0.2159 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8760 -1.3150 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 1.1454 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 2.7387 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -2.0164 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0969 -3.4432 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 1.7969 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 -1.9198 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1126 -3.4743 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 -3.3046 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0852 -0.4721 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7768 -1.0337 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 19 3 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,4S,6S,7S)-4-bromo-6-chloro-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decane
4.2 InChl
InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13?,14-,15-/m0/s1
4.3 InChlKey
VRGYZGMXCGNRKB-AATUUCJKSA-N
4.4 Canonical SMILES
CC[C@@H]1[C@H](C[C@@H]([C@@H]2C[C@H](O1)C(O2)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
