3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-2.2616 -0.4007 -2.5486 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.1583 0.7679 -1.4918 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 1.3521 -0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 -0.2026 0.3684 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2945 -1.2322 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5116 -0.5816 -0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6902 0.1359 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 1.1221 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9404 0.7588 0.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7832 1.7409 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 -1.6999 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 -2.5478 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 -0.8263 1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 0.8168 -0.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3131 -0.7683 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9518 -0.0423 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 1.7353 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 -0.1280 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 -1.2624 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 0.7976 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8739 -0.7740 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 0.5617 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 2.6423 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 2.1013 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 -2.4049 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0560 -0.8656 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8242 -2.2302 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 -3.2374 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4522 -2.3980 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0811 -3.0666 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 -1.3393 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9092 1.7872 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4548 1.0254 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 -1.2690 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 1.3529 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 2.6588 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 2.1805 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 -0.7434 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 18 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 14 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 17 2 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 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 15 2 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 16 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,6R,9E)-4-bromo-9-(bromomethylidene)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-en-3-ol
4.2 InChl
InChI=1S/C15H20Br2O/c1-10-8-12(18)13(17)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,6,9,12-13,18H,1,5,7-8H2,2-3H3/b11-9-/t12-,13-,15+/m1/s1
4.3 InChlKey
BERVNSMGLDGYPR-VKFVRIEWSA-N
4.4 Canonical SMILES
CC1([C@@H]([C@@H](CC(=C)[C@]12CC/C(=C\Br)/C=C2)O)Br)C
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
