3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
0.2463 2.6734 -1.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 3.7292 1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5334 1.0153 -0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 -3.1108 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7093 -1.5529 0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3546 -3.0093 -1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1330 2.5085 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 1.7767 -0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5138 3.0542 0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9346 1.2263 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4767 1.9613 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 0.5024 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 0.8474 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 -0.0452 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 -0.1811 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 -1.3387 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1894 0.7421 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 -1.2878 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 -0.0250 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4210 0.2358 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 -1.8451 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5053 -1.0578 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1135 -2.2383 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9639 -0.9756 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4846 -2.0823 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3597 2.3252 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 -3.8480 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 3.3618 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 1.8607 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 0.9375 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 3.8025 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 2.0562 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7886 0.5448 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 1.5352 -1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4385 2.4386 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0992 -0.3175 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8736 1.1802 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 1.2683 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8045 0.3400 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 3.4075 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 4.0854 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2010 -1.9019 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 1.7402 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 -1.4189 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4577 0.8340 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7342 -3.0979 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0297 -0.8422 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5742 -2.4597 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3453 2.8025 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 2.2935 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 2.9408 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4488 -4.8299 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4894 -3.3789 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 -4.0246 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2608 -2.7430 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 40 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 48 1 0 0 0 0
6 25 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
17 43 1 0 0 0 0
18 23 1 0 0 0 0
18 44 1 0 0 0 0
19 24 2 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)heptane-3,5-diol
4.2 InChl
InChI=1S/C21H28O6/c1-26-19-11-15(12-20(27-2)21(19)25)6-10-18(24)13-17(23)9-5-14-3-7-16(22)8-4-14/h3-4,7-8,11-12,17-18,22-25H,5-6,9-10,13H2,1-2H3/t17-,18+/m0/s1
4.3 InChlKey
OJGXSPXNGOVDNO-ZWKOTPCHSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)CCC(CC(CCC2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)CC[C@H](C[C@H](CCC2=CC=C(C=C2)O)O)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
