3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-3.4651 1.8895 0.4274 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 -0.5213 -2.0308 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 -2.5610 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 -1.6496 0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4432 0.6300 -0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8495 1.2298 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 0.8478 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 -0.1808 -0.6795 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1205 1.1256 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 0.1868 0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5110 -0.8823 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 0.4261 1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8354 -1.3831 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 0.5513 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 2.7537 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2513 1.0018 -1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 -1.6474 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4852 -0.8461 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.9707 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 1.8814 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 0.6226 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3300 2.2007 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 1.0023 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 -0.5428 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 0.9921 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 0.8697 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 0.8466 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 3.2697 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 3.1680 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 3.0090 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 1.5945 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 -0.0474 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 1.3111 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 -2.7286 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -0.5465 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0288 -1.8286 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 -0.9701 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
3 13 2 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 9 1 0 0 0 0
5 11 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8R,9R)-9-bromo-8-chloro-2,2,9-trimethyltricyclo[6.3.1.01,6]dodec-5-ene-4,7-dione
4.2 InChl
InChI=1S/C15H18BrClO2/c1-12(2)7-9(18)6-10-11(19)15(17)8-14(10,12)5-4-13(15,3)16/h6H,4-5,7-8H2,1-3H3/t13-,14+,15-/m1/s1
4.3 InChlKey
WFIVZOJLIQZMIP-QLFBSQMISA-N
4.4 Canonical SMILES
C[C@]1(CC[C@]23C[C@]1(C(=O)C2=CC(=O)CC3(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
