3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
3.5576 -2.9626 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 0.5782 -1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 -3.4291 2.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 2.4692 -0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0268 -0.5251 -2.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 3.5492 1.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 2.3535 0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 -0.3258 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 -1.3679 -0.5639 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4061 -2.0910 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6022 -0.0110 -0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1273 -2.3183 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 -3.0274 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5683 -2.8926 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 0.9431 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 -2.3049 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 1.2676 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6248 1.4717 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 -1.7441 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -2.2125 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 2.1471 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 1.7648 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 2.3515 2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 -1.0758 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 2.6892 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 -1.5439 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -0.9757 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 2.2611 -2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3593 3.6025 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7776 -1.3506 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 2.9781 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4515 -0.2685 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -1.2296 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 -1.4094 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 -0.1731 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 -1.8289 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7588 -3.0926 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 -3.5414 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1722 -3.8370 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4223 0.8646 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4448 1.2132 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 -1.8288 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 -2.6494 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 2.7695 3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6645 -1.5042 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 3.2103 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3322 1.5381 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 2.4273 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 3.4445 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 4.5072 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 3.7309 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 -1.6633 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0083 -0.7682 -4.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1931 -2.2283 -3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0462 2.2998 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 2.4434 3.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1788 3.7885 2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 0.2912 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3655 0.2844 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7609 -1.2667 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
7 22 2 0 0 0 0
8 27 1 0 0 0 0
8 32 1 0 0 0 0
9 10 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 13 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 23 2 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(R)-(3,4-dimethoxyphenyl)-[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl] acetate
4.2 InChl
InChI=1S/C24H28O8/c1-14(25)32-23(16-7-9-20(28-3)22(12-16)30-5)18-13-31-24(26)17(18)10-15-6-8-19(27-2)21(11-15)29-4/h6-9,11-12,17-18,23H,10,13H2,1-5H3/t17-,18+,23+/m1/s1
4.3 InChlKey
CJBJCEARMFPRTA-STSQHVNTSA-N
4.4 Canonical SMILES
CC(=O)OC(C1COC(=O)C1CC2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC
4.5 lsomeric SMILES
CC(=O)O[C@H]([C@H]1COC(=O)[C@@H]1CC2=CC(=C(C=C2)OC)OC)C3=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
