3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-0.0020 1.6651 1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 -1.1920 -1.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -2.5616 0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2255 -2.6310 -0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 -2.1378 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 2.8507 -0.5113 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2778 2.2753 -0.9991 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2967 2.0531 0.7834 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0142 2.0021 0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0074 4.3550 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0672 3.1350 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 0.8014 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 0.8964 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 0.4516 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 0.0015 1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6615 -0.3745 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3660 1.1411 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 -0.6962 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 -1.1560 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6079 -1.3958 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6919 -1.4784 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3125 0.1199 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9333 -1.1486 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8153 -2.3735 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 -2.8004 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1990 -1.8024 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 2.7494 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 1.3379 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 2.6978 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 2.9205 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2233 4.6078 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9640 4.6890 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8326 4.9342 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 3.3930 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9489 2.5948 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4184 4.0641 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 1.0100 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 0.2787 2.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -0.5240 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 2.1249 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 -1.7746 2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3225 0.3843 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9047 -2.2989 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4724 -3.2486 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1966 -2.6583 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 -2.1678 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 -3.8390 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6286 -1.0394 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 -1.5216 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8064 -2.7054 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 27 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 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
10 31 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 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 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
4. 国际命名与标识
4.1 IUPAC Name
5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole
4.2 InChl
InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20-,21+/m0/s1
4.3 InChlKey
HSMDOSKNXLVXIP-WVGOSAFVSA-N
4.4 Canonical SMILES
CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C
4.5 lsomeric SMILES
C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C
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
