3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
1.0782 0.5340 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1473 -1.2786 0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 -3.2887 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8870 -0.4301 0.3209 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 -2.5261 0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 2.6777 1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0973 1.8127 2.0607 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4080 0.1320 -0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9074 -1.3604 0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6689 -4.0621 -0.9235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 -5.9447 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0642 -0.2516 2.3007 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8962 3.3383 -1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2458 4.0354 -3.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2133 0.1777 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1327 -0.8948 -2.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7988 -0.8663 0.8309 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6013 -1.1383 0.2757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6518 -0.3234 1.0303 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2462 1.1473 1.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5000 -1.1878 0.1580 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1951 -1.9218 -0.1503 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1978 1.2953 1.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7006 -1.9041 -0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6748 -3.4000 -0.1463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8764 -1.5778 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3024 -3.9982 -0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2153 -5.4636 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6598 2.9732 2.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 -0.3781 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 4.2842 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 4.2170 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1782 -0.5049 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1319 3.8049 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 4.5668 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 -0.4843 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6145 3.7425 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 4.5047 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6534 -0.5910 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 4.0923 -2.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8647 -0.1521 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6134 -1.1306 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0360 -0.2528 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7847 -1.2315 -2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9960 -0.7925 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8830 -1.2035 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 -0.8919 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7663 -0.7553 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3848 1.6449 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6329 -1.0804 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9813 -1.8595 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 0.9613 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7440 -1.7328 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9257 -3.5589 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 -2.6612 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 -1.2193 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0850 -3.9368 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9543 -6.0748 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3589 -5.5725 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 -2.7580 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 1.3783 2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2868 0.0600 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8905 -1.4814 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4479 -3.9386 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4057 2.1696 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 3.0609 3.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 5.0952 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1137 4.5521 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 -6.8765 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9743 -0.5903 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 3.5299 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9701 4.8897 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 -0.3701 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 4.7798 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9000 0.2704 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6977 -1.5033 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 3.1321 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5354 4.3125 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7405 -1.6578 -3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0501 0.5192 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9134 -1.2904 -3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 60 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 61 1 0 0 0 0
8 21 1 0 0 0 0
8 62 1 0 0 0 0
9 24 1 0 0 0 0
9 63 1 0 0 0 0
10 25 1 0 0 0 0
10 64 1 0 0 0 0
11 28 1 0 0 0 0
11 69 1 0 0 0 0
12 30 2 0 0 0 0
13 37 1 0 0 0 0
13 77 1 0 0 0 0
14 40 1 0 0 0 0
14 78 1 0 0 0 0
15 43 1 0 0 0 0
15 80 1 0 0 0 0
16 45 1 0 0 0 0
16 81 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 36 2 0 0 0 0
33 70 1 0 0 0 0
34 37 1 0 0 0 0
34 71 1 0 0 0 0
35 38 2 0 0 0 0
35 72 1 0 0 0 0
36 39 1 0 0 0 0
36 73 1 0 0 0 0
37 40 2 0 0 0 0
38 40 1 0 0 0 0
38 74 1 0 0 0 0
39 41 2 0 0 0 0
39 42 1 0 0 0 0
41 43 1 0 0 0 0
41 75 1 0 0 0 0
42 44 2 0 0 0 0
42 76 1 0 0 0 0
43 45 2 0 0 0 0
44 45 1 0 0 0 0
44 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)28(43-19)42-12-20-23(37)27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)26(40)29(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29-/m1/s1
4.3 InChlKey
JOIWQICOBJLMOP-HPIISDRLSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 花白蜡树 |
Flowering Ash |
Fraxinus ornus |
7. 相关靶点
8. 相关疾病
