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
0.3172 3.6480 0.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 1.8072 -1.5438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3283 4.4819 -0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5191 0.0755 0.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 -1.6806 -1.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 -2.6222 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9938 -3.5772 0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 1.3753 0.1274 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1811 2.0871 -0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7353 2.3462 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 1.1579 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 1.8066 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 3.5387 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1318 0.1514 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7654 0.3701 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3370 0.5834 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 -1.1923 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 0.0066 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 -0.5673 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3360 -0.3485 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1948 -1.3234 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -2.1242 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 -1.8972 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 -1.7023 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 -2.2752 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6603 1.4756 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -1.6156 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7849 -3.9853 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 0.4046 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 2.1903 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 2.3284 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 0.7669 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 2.1002 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 2.0690 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1760 2.4494 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 2.2111 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4646 1.6486 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 -1.5312 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2479 0.7448 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -0.2848 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 -3.1581 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 -2.6329 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6754 -3.6699 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6567 1.6321 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9383 1.8380 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6229 2.0454 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1967 -1.9667 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6503 -2.2581 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7899 -0.5834 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 -4.5763 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9513 -4.3531 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6206 -4.1421 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 13 2 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 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 20 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1
4.3 InChlKey
YFVZKLQNMNKWSB-BTYIYWSLSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 络石藤 |
stem of Chinese starjasmine |
Caulis Trachelospermi |
| 五爪龙 |
Cairo Morningglory |
Ipomoea cairica [Syn. Ipomoea palmata ] |
7. 相关靶点
8. 相关疾病
