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
1.7452 -1.8200 -0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 0.6104 -0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 2.5391 -0.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 -1.9070 -0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 -3.3819 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8172 -3.8955 1.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 -5.2377 0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 2.2016 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6376 4.7109 2.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 6.0791 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5090 3.6341 -3.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1103 -0.5113 1.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9358 -0.4356 2.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3169 1.9254 1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4200 -0.6097 -2.4136 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2730 0.2331 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 -1.5786 -1.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4790 -2.0776 0.1250 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2004 -3.5551 0.4020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3012 -3.8285 0.4873 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3975 2.6455 1.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4434 2.0222 -0.2555 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3968 4.1726 1.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0473 -3.2091 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4950 4.6824 0.1333 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1867 -0.0793 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 3.9489 -1.2092 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6086 4.3572 -2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1807 -3.2630 -1.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5544 -1.0955 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 -2.9700 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8228 -1.6666 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 -1.0429 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7970 -1.6467 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0139 -0.4818 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8516 -0.3043 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9627 -0.4421 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1793 0.7228 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2709 -0.1640 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1538 0.7427 0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6844 -0.4557 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2008 0.2604 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0280 -0.3234 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5443 0.3932 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9579 0.1011 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 -2.0895 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -1.5257 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 -4.1875 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 -3.4547 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 2.2900 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 2.2348 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 4.5495 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 -3.7262 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 4.5494 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 0.2392 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8552 0.1554 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 4.1588 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 5.4275 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 4.1053 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 -3.3595 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1741 -5.5899 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5543 2.4995 1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 4.3790 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 6.2066 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -2.4590 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1008 -4.2049 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0614 -3.7816 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2267 -2.9511 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2581 3.9048 -3.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2071 -1.6272 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6480 -2.5705 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0334 -0.4844 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5492 0.2426 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 1.6387 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9811 -0.7681 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8967 0.4909 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7931 -1.3434 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4338 2.6364 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2585 0.7243 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6451 -0.8887 -2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7668 0.5359 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 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 18 1 0 0 0 0
4 30 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 19 1 0 0 0 0
6 60 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 23 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 24 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 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,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H36O16/c30-11-19-22(36)23(37)25(39)29(43-19)42-12-20-27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)24(38)26(40)28(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
YKBRODKARMTLPL-NTBOYMNJSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)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)OC(=O)/C=C/C4=CC(=C(C=C4)O)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
