3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
2.4423 -0.1212 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 1.2945 -1.4156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 -1.8844 0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5756 4.5360 2.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5726 -1.8995 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 -4.6703 0.5762 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -5.4545 -0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3179 2.0535 -0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 -2.4862 -0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 2.0620 -2.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 -0.6751 2.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0521 -1.5921 1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 2.0868 0.3733 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6549 2.8635 1.0506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0031 0.9275 -0.4971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1451 4.3133 1.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7389 3.1764 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0843 4.3878 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 -1.4042 -0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3101 -2.3483 0.3097 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9204 2.8051 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 -3.7848 -0.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6192 -4.2088 0.0957 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6453 -3.1585 -0.4437 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3183 2.8889 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 2.0941 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8014 -3.5025 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 1.7135 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 0.8434 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 0.4857 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4590 0.3826 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0161 -0.3325 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 -0.4359 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1516 -0.7933 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -0.1623 3.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 1.6815 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 2.4326 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 0.5617 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 5.0620 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 5.3163 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 -1.3311 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 -2.3009 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7701 3.3971 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 -3.9065 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 -4.3620 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7246 -3.0707 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 2.3977 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7837 3.8226 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 2.1039 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 4.4290 3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 -3.5349 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 -4.4608 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 -1.9308 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7170 -4.5721 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 -5.3258 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5549 -2.7243 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 0.8554 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6496 0.6494 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2535 -0.7879 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7720 -1.8124 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 -0.5344 4.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6213 0.9314 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7014 -0.5429 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 50 1 0 0 0 0
5 20 1 0 0 0 0
5 53 1 0 0 0 0
6 22 1 0 0 0 0
6 54 1 0 0 0 0
7 23 1 0 0 0 0
7 55 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 27 1 0 0 0 0
9 56 1 0 0 0 0
10 28 2 0 0 0 0
11 32 1 0 0 0 0
11 35 1 0 0 0 0
12 34 1 0 0 0 0
12 60 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 25 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 26 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 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
26 49 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C23H28O12/c1-31-15-7-10(2-3-13(15)25)21(30)33-9-11-6-14(26)12-4-5-32-22(17(11)12)35-23-20(29)19(28)18(27)16(8-24)34-23/h2-7,12,14,16-20,22-29H,8-9H2,1H3/t12-,14+,16+,17+,18+,19-,20+,22-,23-/m0/s1
4.3 InChlKey
VTYVNBXSLBXSGD-IFWLTBFJSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)OCC2=CC(C3C2C(OC=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C(=O)OCC2=C[C@H]([C@H]3[C@@H]2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)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
