3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.5426 1.8748 0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 -0.9848 1.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3833 0.1367 -2.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 1.0906 0.0508 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2364 -0.0978 -0.8183 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7950 2.2929 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0959 0.6458 1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1429 -0.4718 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -1.3336 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9519 -1.5052 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -0.4171 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 3.4115 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 2.7952 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 -0.8449 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0964 -0.2807 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 -2.7420 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9635 -1.0001 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 -1.1365 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 -0.5721 -1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4154 -1.3128 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2877 -0.1153 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7600 -0.4915 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5871 0.7170 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0421 0.3416 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6871 1.4259 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 0.2035 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 0.5245 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 1.4760 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 -0.9574 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 -0.0345 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 -2.1126 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 4.3196 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 3.1679 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 3.6685 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0515 3.7779 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 2.1777 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 2.9168 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 2.6433 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 -2.4792 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 -3.4425 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 -3.2649 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 -1.4681 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1179 -0.4640 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -1.7195 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5426 -2.1246 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2075 0.6750 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8968 0.3072 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5311 -1.2966 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 0.1749 -3.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8377 -1.2848 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1619 -0.8942 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5331 1.5024 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1741 1.1345 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6153 1.2202 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4953 -0.0522 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1320 -0.4183 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 14 1 0 0 0 0
2 48 1 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 32 1 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 18 1 0 0 0 0
15 19 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,6S)-6-(2-hydroxypropan-2-yl)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
4.2 InChl
InChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)20(19(23)13-15)16-11-14(2)9-10-17(16)21(3,4)24/h11-13,16-17,22-24H,5-10H2,1-4H3/t16-,17+/m1/s1
4.3 InChlKey
FTDORWGKHUOHKJ-SJORKVTESA-N
4.4 Canonical SMILES
CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(C)(C)O)C)O
4.5 lsomeric SMILES
CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@@H]2C(C)(C)O)C)O
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
