3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
3.6056 -1.3076 0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1793 0.9884 0.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6159 -0.7129 -0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4499 -3.3079 -0.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7097 1.4126 -0.9005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -0.0638 1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -3.7351 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 0.8030 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 1.7446 2.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 3.0369 -1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 -0.4392 1.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0087 5.3237 1.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 4.7906 -0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 -4.3794 1.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 -0.9290 -0.7094 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7833 -2.2670 -0.1331 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4228 0.2300 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2635 -2.4142 -0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9258 -0.0603 -0.2591 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7451 -3.6820 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 0.7464 0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5084 1.8632 0.1694 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0001 2.0486 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 0.7454 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 1.5923 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 -0.0864 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5528 3.2722 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 1.9335 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 0.5869 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 4.5219 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5406 0.9573 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1535 -0.3768 -2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0549 1.7472 2.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -1.4442 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8318 -2.2585 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 -1.6161 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -3.2449 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 -2.6025 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6143 -3.4169 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2158 -0.9434 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0844 -2.3406 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6976 0.4382 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 -2.4448 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -0.0911 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9573 -3.6687 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 -4.5790 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 0.1855 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9875 2.7717 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6806 -0.7084 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1564 -3.2762 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4655 1.2516 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8252 0.5483 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4672 2.2049 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 -0.8566 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 3.4042 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 -4.5463 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9952 1.3147 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7168 1.6964 -2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2225 -0.2473 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 -0.7197 -3.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4838 6.1513 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2662 2.7307 2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7405 1.5721 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1903 0.9884 3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 -2.1347 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8058 -0.9859 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7725 -3.8753 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4987 -2.7256 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1988 -4.3575 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 16 1 0 0 0 0
4 50 1 0 0 0 0
5 17 1 0 0 0 0
5 51 1 0 0 0 0
6 21 1 0 0 0 0
6 26 1 0 0 0 0
7 20 1 0 0 0 0
7 56 1 0 0 0 0
8 28 1 0 0 0 0
8 31 1 0 0 0 0
9 29 1 0 0 0 0
9 33 1 0 0 0 0
10 28 2 0 0 0 0
11 29 2 0 0 0 0
12 30 1 0 0 0 0
12 61 1 0 0 0 0
13 30 2 0 0 0 0
14 39 1 0 0 0 0
14 69 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 18 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 20 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
24 26 2 0 0 0 0
24 29 1 0 0 0 0
25 28 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 34 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 2 0 0 0 0
36 66 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-[4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid
4.2 InChl
InChI=1S/C25H30O14/c1-35-23(34)16-11-37-24(39-25-22(33)21(32)20(31)17(10-26)38-25)15(8-18(28)29)14(16)9-19(30)36-7-6-12-2-4-13(27)5-3-12/h2-5,8,11,14,17,20-22,24-27,31-33H,6-7,9-10H2,1H3,(H,28,29)/b15-8+/t14?,17-,20-,21+,22-,24?,25+/m1/s1
4.3 InChlKey
DJAAGTPILCOZIR-MSISIIAVSA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C(=CC(=O)O)C1CC(=O)OCCC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=COC(/C(=C/C(=O)O)/C1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
7. 相关靶点
8. 相关疾病
