3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-1.6862 -2.9736 -1.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 -4.4520 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2728 3.1423 1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1442 3.8938 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7663 3.4093 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 -3.3705 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 -2.4571 -0.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9835 -3.5249 -0.3145 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5950 -2.3544 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 -2.1948 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 -1.4774 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1552 -1.4809 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 -0.0459 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 -0.1774 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 0.9017 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 0.3312 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2342 -0.1508 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 1.0016 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 2.2261 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 1.6556 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 1.0544 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 2.2070 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 2.6031 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1385 2.2334 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0387 -3.0277 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 -4.3740 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9030 -1.4631 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -3.9601 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 -1.9695 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -3.3579 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 -1.5274 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 -2.4022 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -1.4935 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0773 -1.9085 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2950 -1.2691 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 -2.1250 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 -2.3555 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 -4.5501 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 0.6059 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 -0.3778 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8203 -1.0632 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 0.9932 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 1.9371 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9548 1.0686 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 3.1182 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 2.7021 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7710 3.9679 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 4.1206 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 37 1 0 0 0 0
2 8 1 0 0 0 0
2 38 1 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 23 1 0 0 0 0
4 47 1 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 42 1 0 0 0 0
19 23 2 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3S,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17+/m1/s1
4.3 InChlKey
XLTITIJKWVRJMS-SJORKVTESA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC[C@H](C[C@H](CCC2=CC(=C(C=C2)O)O)O)O)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
