3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.5264 0.2065 2.2627 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 -0.8083 -1.0397 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7488 -2.1269 -1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 1.8594 -1.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 0.0054 0.2313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6757 -1.5299 0.2096 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6642 0.7997 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0008 -1.9040 -0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2193 0.4446 -1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8696 0.3075 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 0.4358 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -0.1401 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 -2.4827 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 -0.2576 0.8411 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9090 -0.8092 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 0.1841 -0.5535 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1200 0.3639 2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 2.3413 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8758 1.4536 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 1.6570 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5204 -2.7883 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 0.1310 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 -0.0544 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 1.3901 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -1.2282 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8918 0.2327 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 -2.0393 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 -2.8400 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8196 -3.3762 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 -1.3475 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 -1.0575 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 0.6564 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -0.7150 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0709 0.8395 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6347 2.6356 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 2.8021 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4184 2.8264 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 1.8473 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4497 2.2824 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6819 1.0252 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 2.0652 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 1.9623 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 2.3370 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1043 1.8383 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
4 41 1 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 10 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 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
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,1'S,4'S,5R,5'S,6S)-4'-bromo-5'-chloro-3,4,4,5',6-pentamethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,2'-cyclohexane]-1'-ol
4.2 InChl
InChI=1S/C16H24BrClO2/c1-9-6-12-15(5,20-12)16(13(9,2)3)7-10(17)14(4,18)8-11(16)19/h6,10-12,19H,7-8H2,1-5H3/t10-,11-,12+,14-,15+,16-/m0/s1
4.3 InChlKey
JNUUUVAXZLKQKK-DCTDLSKUSA-N
4.4 Canonical SMILES
CC1=C[C@@H]2[C@@](O2)([C@@]3(C1(C)C)C[C@@H]([C@@](C[C@@H]3O)(C)Cl)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
