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
-4.2530 -0.4981 -0.6549 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -0.2233 0.1311 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4213 -0.8151 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 0.0651 -0.6910 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7002 -0.4052 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 -1.0034 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 1.2970 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3331 1.5555 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 2.1105 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9039 -0.8297 1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4889 -2.2805 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 0.1476 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -0.7872 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 -0.2486 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6673 1.9264 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -0.0110 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 -0.0656 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 0.0525 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 -1.4747 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 -2.0833 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8417 -0.7487 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7641 1.7388 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 2.1164 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9437 3.1626 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5520 2.1148 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 -1.4962 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 0.1631 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 -1.2025 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 -2.9345 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4724 -2.7273 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3055 -2.3420 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 1.2414 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 -0.2217 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 -1.0852 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3388 1.4236 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 2.9928 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8592 -0.5823 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0715 -0.3098 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 1.0517 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene
4.2 InChl
InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h7,13H,2,5-6,8-10H2,1,3-4H3/t13-,15-/m0/s1
4.3 InChlKey
ZATQJGNPERFQSF-ZFWWWQNUSA-N
4.4 Canonical SMILES
CC1=CC[C@]2(CC1)C(=C)CC[C@@H](C2(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
