3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-2.2810 -0.9063 -0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7126 0.5708 -1.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 2.0614 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4435 -0.3926 1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2489 2.7467 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5656 -3.4166 0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2170 -2.0138 -1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9542 2.4701 0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7965 0.3004 1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 1.2559 0.5759 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4781 -0.2023 0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8132 1.4567 -0.3423 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2949 -1.1443 0.8102 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7334 0.4069 -0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7077 -2.6085 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 0.2351 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 -1.0672 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 1.1948 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 -1.4097 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6904 0.8524 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 -0.4498 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5051 -0.8071 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 -2.1447 -2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 3.3959 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 0.0634 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8456 -0.4478 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 1.5955 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9680 -0.4342 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 1.4332 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 -0.9907 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 0.5544 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 -2.8306 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -2.8694 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3156 1.7950 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0147 -0.2025 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 2.7843 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8496 -4.3430 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6683 -2.4284 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 1.6217 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 -1.8719 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 -2.9314 -3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2643 -2.4299 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -1.2099 -3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7588 4.3634 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 3.0645 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 3.5152 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4306 1.1352 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9339 -1.5411 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal
4.2 InChl
InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1
4.3 InChlKey
OYTCTPHTVUEGCL-GCPOEHJPSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CC=O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=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
