3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
3.5978 0.2724 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7124 -1.6489 -1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 -0.9170 -1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4111 -1.2473 -0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0872 -3.0442 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7932 0.9620 1.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0043 2.9784 1.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 2.8223 -0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 -2.5563 -1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 5.3190 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1280 -1.0161 0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0446 -1.6211 -0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9440 0.4937 0.3906 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6524 -1.1515 -0.2354 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5006 0.8283 0.7454 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7401 -0.2914 -0.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4445 -0.9643 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2693 -0.6575 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9935 1.2213 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 -1.8845 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 -1.3222 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 2.2978 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 -0.2668 -1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 -1.3813 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3496 -1.8717 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3190 -0.7707 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 -0.6001 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -1.7145 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3527 2.0407 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8663 1.7857 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1624 -2.6508 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 -1.5308 3.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -2.4674 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 3.4163 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0970 3.1615 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4555 3.9769 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1373 -1.5164 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2399 -1.3677 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2529 1.0035 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4162 -1.5590 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2188 0.5066 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0741 -0.8435 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1583 0.2958 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 -1.7193 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 -3.3978 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5298 0.5176 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6141 -0.0589 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2027 -0.2937 -2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 -2.2952 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 1.6310 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 1.1855 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8759 -3.3646 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0195 -1.3958 4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6366 -3.0483 3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 4.0468 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7792 3.5859 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 3.9464 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3089 5.5330 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 11 1 0 0 0 0
4 42 1 0 0 0 0
5 12 1 0 0 0 0
5 45 1 0 0 0 0
6 13 1 0 0 0 0
6 46 1 0 0 0 0
7 22 1 0 0 0 0
7 57 1 0 0 0 0
8 22 2 0 0 0 0
9 25 2 0 0 0 0
10 36 1 0 0 0 0
10 58 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 26 2 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 29 2 0 0 0 0
19 30 1 0 0 0 0
20 25 1 0 0 0 0
20 31 2 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
23 27 1 0 0 0 0
23 43 1 0 0 0 0
24 28 2 0 0 0 0
24 44 1 0 0 0 0
26 32 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 34 1 0 0 0 0
29 50 1 0 0 0 0
30 35 2 0 0 0 0
30 51 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
32 33 2 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
34 36 2 0 0 0 0
34 55 1 0 0 0 0
35 36 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C26H22O10/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32/h1-12,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26?/m0/s1
4.3 InChlKey
FXJYOZKDDSONLX-XADSOVDISA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=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
7. 相关靶点
8. 相关疾病
