3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 58 0 1 0 0 0 0 0999 V2000
-2.6204 3.4912 0.9826 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.5551 -0.9986 -1.3643 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 -0.9283 1.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 -2.7414 -1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 1.6731 0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8142 1.1242 -0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2033 2.6506 -0.0906 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1445 0.4918 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 3.7735 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 0.0547 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 2.2819 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 3.2206 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3632 2.3653 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 -0.2085 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 -0.8625 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6891 -1.3977 0.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1739 -2.0200 -0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8809 2.5060 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 -2.1616 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3625 -3.0128 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4190 -1.4816 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3787 -3.2738 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5322 -2.7730 -1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8775 -1.7731 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 0.6523 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 2.1394 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -0.2224 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8883 0.8680 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 4.4647 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 4.3753 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 -0.5812 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5401 0.5000 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2269 4.0563 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 2.6779 -2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3792 2.6988 2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 1.6770 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9581 3.2371 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 0.4761 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1476 -0.5926 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8555 -0.2848 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 -1.2955 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 -2.1086 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 1.8717 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3226 3.3607 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4741 -3.3506 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 -2.5880 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 -3.9164 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0121 -0.7866 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 -2.8768 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7765 -4.0080 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9150 -3.8089 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 -2.0130 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 -3.3721 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 -3.4345 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2108 -0.3209 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -3.0776 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7946 -1.3177 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 -2.4571 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 55 1 0 0 0 0
4 17 1 0 0 0 0
4 56 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,2R,6S)-6-bromo-2-(3-hydroxy-3-methylpent-4-enyl)-1-methyl-3-methylidenecyclohexyl]-4-chloro-4-methylpentan-3-ol
4.2 InChl
InChI=1S/C20H34BrClO2/c1-7-19(5,24)12-10-15-14(2)8-9-16(21)20(15,6)13-11-17(23)18(3,4)22/h7,15-17,23-24H,1-2,8-13H2,3-6H3/t15-,16+,17?,19?,20+/m1/s1
4.3 InChlKey
GFQPXXIINCHFHC-YREVAHRPSA-N
4.4 Canonical SMILES
C[C@]1([C@H](CCC(=C)[C@H]1CCC(C)(C=C)O)Br)CCC(C(C)(C)Cl)O
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
