3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
5.5701 0.9699 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 0.3210 -0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6789 -1.7294 0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9435 0.3698 -2.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2011 2.2629 -2.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9107 1.7888 -0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9683 0.7587 3.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6539 -0.3348 -0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -3.0816 -2.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 -4.6572 -0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 1.8234 -0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6113 2.0369 -1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3099 -0.1254 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -0.3369 1.0348 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3989 1.1120 -1.5517 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0202 0.3398 -0.2880 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9116 1.3097 -1.6502 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0032 -1.1550 -0.1348 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4875 1.8377 -0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9984 0.9989 0.8470 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1608 -0.3903 0.9661 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5083 -1.3527 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 -2.4334 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4649 1.5763 2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1531 -0.7652 2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 -2.6344 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 -0.0880 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 -3.5255 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5078 0.0352 3.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4894 0.7123 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 0.2689 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8910 1.1260 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3112 0.8012 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3050 1.5781 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6621 -0.2833 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6494 1.2704 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0065 -0.5908 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0003 0.1860 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3273 0.7109 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8825 2.0788 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 -0.6913 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4096 0.3799 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 -0.5787 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2012 2.8883 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3667 -0.0338 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 0.1135 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 -1.7187 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8779 -2.1329 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0662 2.5854 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5567 1.6051 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 -1.7876 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5472 -3.5512 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 0.7398 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 0.1911 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3894 -0.4944 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7566 3.0969 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1755 0.8588 -0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 1.0650 3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1971 -0.3350 4.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2731 1.1467 4.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 -3.7862 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0128 -0.7576 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 2.1379 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0356 2.4242 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9238 -0.9034 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2665 -1.4358 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1846 2.7407 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3611 -0.9042 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 55 1 0 0 0 0
5 17 1 0 0 0 0
5 56 1 0 0 0 0
6 19 1 0 0 0 0
6 57 1 0 0 0 0
7 24 1 0 0 0 0
7 60 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 28 1 0 0 0 0
9 61 1 0 0 0 0
10 28 2 0 0 0 0
11 30 2 0 0 0 0
12 36 1 0 0 0 0
12 67 1 0 0 0 0
13 38 1 0 0 0 0
13 68 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 25 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 27 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
23 28 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 62 1 0 0 0 0
32 33 1 0 0 0 0
32 63 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S)-4-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
4.2 InChl
InChI=1S/C25H30O13/c1-2-13-14(7-8-35-19(29)6-4-12-3-5-16(27)17(28)9-12)15(23(33)34)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h2-6,9,11,13-14,18,20-22,24-28,30-32H,1,7-8,10H2,(H,33,34)/b6-4+/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1
4.3 InChlKey
ZPEFYJBGAZLAKK-IBKSRVHKSA-N
4.4 Canonical SMILES
C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CCOC(=O)C=CC3=CC(=C(C=C3)O)O
4.5 lsomeric SMILES
C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CCOC(=O)/C=C/C3=CC(=C(C=C3)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 |
| 鸡子木 |
Racemose Adina |
Sinoadina racemosa [Syn. Adina racemosa ] |
7. 相关靶点
8. 相关疾病
