3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
0.2682 -2.1093 1.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 2.4043 1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6873 -2.3326 -0.9499 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9339 -0.4577 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 2.0812 0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -1.8451 0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 0.4928 -0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5455 -0.2198 0.3356 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8859 0.4089 0.2899 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4121 0.1697 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 -0.0880 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 -1.7516 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 1.9482 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 0.0360 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 0.0637 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 -1.1715 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6268 1.1299 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9570 -0.9692 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8494 1.2368 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 -1.2452 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0027 1.0287 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6109 -0.1746 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3351 -0.8292 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2274 1.3770 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3476 -3.5191 1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0256 3.8221 1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 0.3439 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9751 -1.8264 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 3.2836 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3247 -3.0100 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8868 1.7226 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 0.1724 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 0.0973 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 1.2051 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 -0.4323 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 0.4351 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5288 -1.1459 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5319 -2.1269 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 -2.2426 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 2.3361 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4499 2.3589 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -2.0234 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 2.0365 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 -1.8553 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 2.0459 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6529 2.3144 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6486 -3.9476 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 -3.9723 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 -3.7356 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5578 4.1160 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 4.1978 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 4.2607 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3578 -2.4537 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6633 -1.8941 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2360 3.1323 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7049 4.0161 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 3.7029 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0490 -3.7133 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8670 -3.5076 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5978 -2.7888 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7709 1.8556 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5004 2.5750 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9621 1.6686 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 21 1 0 0 0 0
5 29 1 0 0 0 0
6 23 1 0 0 0 0
6 30 1 0 0 0 0
7 27 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 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 20 1 0 0 0 0
16 42 1 0 0 0 0
17 21 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 2 0 0 0 0
21 22 1 0 0 0 0
23 27 2 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole
4.2 InChl
InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18-,19-/m0/s1
4.3 InChlKey
RCFGIEPQSDGMJJ-OALUTQOASA-N
4.4 Canonical SMILES
COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC3=C(C(=C2)OC)OCO3)COC
4.5 lsomeric SMILES
COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC3=C(C(=C2)OC)OCO3)COC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 珠子草 |
Nirur Leafflower |
Phyllanthus niruri |
7. 相关靶点
8. 相关疾病
