3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-1.1522 0.7772 2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 3.3883 -0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0167 -3.8917 0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 -3.7872 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8538 -1.3645 -1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 -1.1436 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 5.6467 -0.5564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 1.5596 -0.1426 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3700 1.0872 0.3479 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9397 0.9939 0.9353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2085 1.1380 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5850 1.8476 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1427 3.0811 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6254 -0.2858 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 1.0495 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 -1.5181 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8802 -0.2351 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2698 0.2041 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5740 1.1666 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 -2.6961 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5111 -1.4129 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 -2.6434 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4404 -0.5369 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 4.7193 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 0.4256 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1777 -0.4260 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 4.8917 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1660 -4.3734 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3696 -4.4184 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3790 -2.7091 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5393 -0.5342 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2273 1.1444 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4592 0.0320 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 1.7081 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8670 0.4364 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 2.1403 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4669 2.0727 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 2.8212 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8998 3.5600 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 3.4754 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -1.5814 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 0.7177 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 0.1136 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 1.8282 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4872 -1.3645 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3137 0.5167 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4446 5.9579 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4103 4.4115 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 4.4642 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -3.6775 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 -5.3363 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 -4.5194 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7875 -5.3184 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1927 -3.7522 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 -4.7102 1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7979 -3.2419 -2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 -3.2103 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2870 -2.7321 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3589 -1.2312 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 -0.3228 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7238 0.3883 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 24 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 29 1 0 0 0 0
5 23 1 0 0 0 0
5 30 1 0 0 0 0
6 26 1 0 0 0 0
6 31 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 12 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
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 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 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 25 2 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 26 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl acetate
4.2 InChl
InChI=1S/C24H30O7/c1-15(25)30-14-19-18(10-16-6-8-20(26-2)22(11-16)28-4)13-31-24(19)17-7-9-21(27-3)23(12-17)29-5/h6-9,11-12,18-19,24H,10,13-14H2,1-5H3/t18-,19-,24+/m0/s1
4.3 InChlKey
PPIRSWOCXJSZIK-AXHZCLLHSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(COC1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC
4.5 lsomeric SMILES
CC(=O)OC[C@H]1[C@H](CO[C@@H]1C2=CC(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC
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
