3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-0.3523 2.0320 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 0.1450 1.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5260 -1.8430 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3280 1.8429 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4121 0.2216 0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3685 0.7080 -0.1009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8690 -0.0735 0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3372 1.1342 0.9376 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7239 -1.6104 0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1017 0.4900 -0.4393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7525 0.5892 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -2.3456 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 1.5084 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 -1.8041 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3519 -0.3106 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4426 -2.2705 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 0.3872 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4329 2.3977 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4980 -0.1810 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4780 -1.2978 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3916 0.2804 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2146 0.8048 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9810 0.4319 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0802 0.5112 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -0.2746 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 1.4685 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -3.4123 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1848 -2.2867 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 2.2657 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 2.0425 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -2.0152 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1562 -2.2764 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3622 -2.1273 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4040 -1.8680 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 -3.3473 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 -0.1887 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 -2.8020 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8534 0.0124 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 1.8551 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2898 2.5175 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1432 3.4090 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4861 -0.9849 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1987 -2.1746 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 -1.6015 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 1.1182 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 -0.5493 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3810 0.5854 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 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
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
4.2 InChl
InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3
4.3 InChlKey
UOXVFQCRPDLSFN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(C)O)OC)O)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
