3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.1247 2.4586 1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8389 -0.4342 -1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1102 1.4241 2.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0960 -2.2143 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7052 -2.1254 0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8759 -0.2163 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2501 0.1410 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 0.7217 0.5151 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5562 0.4043 0.5792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3249 0.5279 -0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9652 2.2147 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 0.3087 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 1.4490 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8122 0.3253 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 0.2603 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2695 -0.8616 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 1.3309 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 -0.9208 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9198 1.3978 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 -0.3720 -2.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6410 -1.0485 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0561 1.1439 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 -0.9652 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2989 1.3535 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5343 -0.0458 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 0.1718 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 -3.1879 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 -3.2414 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 0.2332 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6619 -0.5905 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 1.5241 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 2.8123 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 2.5338 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 0.9668 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 -0.7023 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5349 -1.6142 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 2.2615 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 -1.7708 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 2.3229 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 0.6511 -3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -1.0127 -3.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 -0.7515 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 1.9289 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8974 2.2426 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0270 -1.0940 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4957 -0.7526 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 -2.8203 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5686 -3.5506 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6554 -4.0469 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4691 -4.0761 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 -3.0502 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 -3.5573 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 45 1 0 0 0 0
7 26 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 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 21 1 0 0 0 0
16 36 1 0 0 0 0
17 22 2 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 38 1 0 0 0 0
19 24 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
22 25 1 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 44 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
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-3-[(R)-(4-hydroxy-3-methoxyphenyl)-methoxymethyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C21H24O7/c1-25-17-9-12(4-6-15(17)22)8-14-11-28-21(24)19(14)20(27-3)13-5-7-16(23)18(10-13)26-2/h4-7,9-10,14,19-20,22-23H,8,11H2,1-3H3/t14-,19+,20-/m0/s1
4.3 InChlKey
XFRKTFIYHNVQBQ-KPOBHBOGSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(=O)C2C(C3=CC(=C(C=C3)O)OC)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@H]2[C@H](C3=CC(=C(C=C3)O)OC)OC)O
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
