3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-0.0800 1.7224 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -1.3258 0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 2.7759 1.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0990 -0.9093 0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2730 0.1779 1.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 2.2653 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 5.2807 0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 5.2178 -2.0625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9178 3.5608 -1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -3.9530 1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5082 -1.1798 -1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2591 -1.8018 -3.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5514 -2.8831 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 0.7929 0.8004 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2702 -0.6180 0.3078 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0967 1.0628 0.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1539 -1.6529 1.0082 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4530 2.9002 0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4351 4.0983 -0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8833 -0.0766 1.4088 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5848 4.0167 -1.2966 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9213 3.8054 -0.5840 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8233 2.6133 0.3780 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9330 -3.0550 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0861 2.4527 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -0.5441 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8716 -1.1712 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5442 -0.2365 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2473 -1.4463 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0019 -0.6543 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2071 -1.7334 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5102 -1.9366 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 0.2425 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9328 -2.3222 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3388 -0.1429 -1.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6074 -2.0345 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8471 -1.4252 -2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1203 -1.6403 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4198 -2.7138 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4457 -1.9253 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7452 -2.9989 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2581 -2.6048 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2059 0.8945 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 -0.6432 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 1.2221 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 -1.6807 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2392 3.1167 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 4.1651 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6747 -0.1044 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4097 3.1969 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2071 4.7190 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6840 1.6835 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -3.0961 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1009 -3.3852 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2604 3.3412 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9669 2.2800 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 1.6073 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 2.1260 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 5.3339 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7835 5.3313 -2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6912 2.7333 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8838 -1.6195 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 -0.2453 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -4.8372 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1568 -0.7362 2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7214 0.8401 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 -1.4202 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9748 -1.7693 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5800 -2.6446 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 1.2446 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3272 -3.3226 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2665 0.5650 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5316 -1.0912 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0365 -3.0297 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8415 -1.6119 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3678 -3.5291 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1282 -1.0590 -3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9649 -3.3564 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 16 1 0 0 0 0
6 58 1 0 0 0 0
7 19 1 0 0 0 0
7 59 1 0 0 0 0
8 21 1 0 0 0 0
8 60 1 0 0 0 0
9 22 1 0 0 0 0
9 61 1 0 0 0 0
10 24 1 0 0 0 0
10 64 1 0 0 0 0
11 27 2 0 0 0 0
12 37 1 0 0 0 0
12 77 1 0 0 0 0
13 42 1 0 0 0 0
13 78 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 24 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 21 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 23 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
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 2 0 0 0 0
29 67 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 36 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 69 1 0 0 0 0
33 35 2 0 0 0 0
33 70 1 0 0 0 0
34 37 2 0 0 0 0
34 71 1 0 0 0 0
35 37 1 0 0 0 0
35 72 1 0 0 0 0
36 38 2 0 0 0 0
36 39 1 0 0 0 0
38 40 1 0 0 0 0
38 73 1 0 0 0 0
39 41 2 0 0 0 0
39 74 1 0 0 0 0
40 42 2 0 0 0 0
40 75 1 0 0 0 0
41 42 1 0 0 0 0
41 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
4.3 InChlKey
PRTREKIVGSNQRM-DQHNYDBYSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCCC4=CC=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OCCC4=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 |
| 粗壮女贞 |
Japanese Privet |
Ligustrum robustum |
| 梅花 |
Plum Flower |
Flos Mume |
| 肉苁蓉 |
Desertliving Cistanche |
Herba Cistanches |
7. 相关靶点
8. 相关疾病
