3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
6.2473 1.0608 -1.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0622 -0.7781 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 -2.1031 1.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7768 2.8883 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 -2.5904 -0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6267 -0.9236 -0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 1.0032 0.8138 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5727 0.8789 1.0296 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5162 0.0485 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 1.2743 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 2.4596 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0774 1.6786 2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0004 -0.2148 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8048 0.6975 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 0.6230 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4759 -1.2877 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 1.5336 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9708 -0.6874 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2386 0.3570 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 -1.5353 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7040 -0.6932 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 -1.2365 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2032 0.9845 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 -0.4005 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3997 0.3359 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 -3.3739 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7126 0.0007 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 0.7370 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 -0.1779 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 -0.9093 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3006 0.4432 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 2.3658 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 0.9140 -1.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9898 2.7777 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 2.5866 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 3.1520 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 2.7570 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 1.3916 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 1.4821 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 1.4517 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 -1.2912 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2309 -2.3583 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0336 1.6822 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9593 -0.0399 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0406 1.0253 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 -2.7831 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 3.3050 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -3.2257 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 -3.2044 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -4.4252 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6357 -0.5882 -0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7057 0.6024 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7447 0.6164 0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 16 1 0 0 0 0
3 46 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
17 23 2 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2R,3S)-4-(2-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol
4.2 InChl
InChI=1S/C21H26O6/c1-12(5-14-7-18(24-3)19(25-4)9-16(14)22)13(2)6-15-8-20-21(10-17(15)23)27-11-26-20/h7-10,12-13,22-23H,5-6,11H2,1-4H3/t12-,13+/m0/s1
4.3 InChlKey
HWEDUYYNFQNDIU-QWHCGFSZSA-N
4.4 Canonical SMILES
C[C@H](CC1=CC2=C(C=C1O)OCO2)[C@@H](C)CC3=CC(=C(C=C3O)OC)OC
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
