3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
0.8701 0.1674 -0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 0.9606 0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2796 -0.1087 1.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 -2.0381 -1.6738 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 -1.4022 -2.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3679 -0.2530 -0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2302 1.5102 -1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 0.7106 -2.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 2.3765 2.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 -3.3304 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 -2.3949 2.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2103 1.1560 0.2892 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0627 -0.1185 0.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2170 -0.1959 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8301 -0.8146 -1.3993 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3208 -1.0961 -1.2098 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0444 0.1202 -0.6318 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2272 0.7627 0.6844 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3048 0.6603 0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5557 0.2085 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 -1.1661 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9424 1.9430 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7917 2.0825 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 1.2488 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6778 -1.0883 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5980 -2.3481 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 3.4119 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7137 2.0004 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 1.5945 -3.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8849 -4.5590 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 1.7002 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 -0.5461 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 -0.9363 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -0.1629 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4691 -1.9796 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1284 0.8951 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 1.6741 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 -0.0762 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9467 0.5047 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1013 -0.7079 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 2.7393 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 1.7826 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3089 1.6445 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3033 2.1960 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 -1.8036 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 -2.6315 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8585 -1.5622 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3036 -0.9352 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 4.0232 2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 3.9102 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 2.5172 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6521 2.5281 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9479 1.1756 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0193 2.7095 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 1.7480 -3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 2.5533 -3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 1.1409 -4.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 -4.9856 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 -4.3932 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 -5.2599 -0.2299 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 14 1 0 0 0 0
2 19 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 16 1 0 0 0 0
5 47 1 0 0 0 0
6 17 1 0 0 0 0
6 48 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
9 22 1 0 0 0 0
9 51 1 0 0 0 0
10 26 1 0 0 0 0
10 30 1 0 0 0 0
11 26 2 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
12 31 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 27 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
4.2 InChl
InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3/t9-,10+,12-,14-,15+,16-,18+,19+/m1/s1
4.3 InChlKey
HUVIXLWRQSMCLN-PXRCHJMLSA-N
4.4 Canonical SMILES
COC(CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C)OC
4.5 lsomeric SMILES
COC(C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C)OC
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 |
| 鸡子木 |
Racemose Adina |
Sinoadina racemosa [Syn. Adina racemosa ] |
| 忍冬藤 |
Japanese Honeysuckle Vine |
Lonicera japonica |
7. 相关靶点
8. 相关疾病
