3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-6.1590 1.3345 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8984 -0.7925 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1394 1.3540 -0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1592 -0.9830 0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 -0.1088 0.8567 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8461 0.2238 0.8385 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4133 0.3187 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5977 -0.3998 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 0.5051 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 1.7307 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 -0.0148 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0856 -0.5528 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 0.9158 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3003 -1.2515 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 0.4808 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5797 -1.7241 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1247 0.5663 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5469 -0.6483 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 -1.5805 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 0.3392 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 -1.8656 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8181 -0.8340 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2796 0.4676 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5363 2.5191 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 -1.2002 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2656 -0.2048 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 1.3977 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 -0.1577 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -1.3963 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 0.1775 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 0.0323 2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5162 1.5822 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7424 0.3413 2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 1.9276 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 2.2239 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6169 2.2257 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4753 1.8800 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 -1.9675 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 1.3633 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9154 -2.5320 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9945 -2.5366 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3472 -2.7815 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9643 0.9818 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8052 0.2704 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6030 -0.1744 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8754 3.0165 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 2.2978 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3444 3.2224 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
16 21 2 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m1/s1
4.3 InChlKey
QDDILOVMGWUNGD-KGLIPLIRSA-N
4.4 Canonical SMILES
C[C@@H](CC1=CC2=C(C=C1)OCO2)[C@H](C)CC3=CC(=C(C=C3)O)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
