3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-1.9367 -0.6162 0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 -1.7102 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 -2.3086 -2.6771 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 -2.9480 -2.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0607 -0.9946 -0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8496 0.7843 1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 -0.4568 -2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 -0.7976 1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6786 0.4984 2.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 0.6724 1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6444 1.6114 -1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 -4.0405 0.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3251 -1.8668 1.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7808 4.1681 -2.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 5.1510 -0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6239 -0.4614 -2.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4528 2.2309 1.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7967 1.3994 -0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 -1.2791 -0.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6703 -2.2841 -1.3622 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6251 -1.1410 0.8604 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1404 -1.8720 -1.4754 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7508 -1.5359 -0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0961 -0.2450 1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -1.1185 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6866 -1.2831 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4166 -0.1518 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 -0.6694 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 0.9652 1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9359 1.2345 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8305 1.7673 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1636 -2.5828 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6496 -0.3781 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0654 -0.1214 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 2.0721 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3857 3.0760 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 -2.7738 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1285 -1.6747 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1403 3.3791 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0436 3.8784 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6263 0.8036 1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7123 -0.5543 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9748 -0.0400 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8888 1.3178 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5630 0.8960 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 -0.3055 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 -3.3008 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -2.1232 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 -1.0162 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8614 -2.4608 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 0.2447 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 -0.8755 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8027 -2.6162 -2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 -3.7163 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5917 -3.4432 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5364 3.4669 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0982 1.1336 2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2769 -1.2928 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8709 1.4868 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9505 2.3246 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7051 -3.9865 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6972 -0.9963 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3375 5.0340 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 5.3227 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4815 -0.0041 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8434 2.4023 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0417 2.0317 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 53 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 2 0 0 0 0
8 28 2 0 0 0 0
9 29 2 0 0 0 0
10 33 1 0 0 0 0
10 59 1 0 0 0 0
11 35 1 0 0 0 0
11 60 1 0 0 0 0
12 37 1 0 0 0 0
12 61 1 0 0 0 0
13 38 1 0 0 0 0
13 62 1 0 0 0 0
14 39 1 0 0 0 0
14 63 1 0 0 0 0
15 40 1 0 0 0 0
15 64 1 0 0 0 0
16 43 1 0 0 0 0
16 65 1 0 0 0 0
17 44 1 0 0 0 0
17 66 1 0 0 0 0
18 45 1 0 0 0 0
18 67 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 32 2 0 0 0 0
27 30 1 0 0 0 0
27 33 2 0 0 0 0
28 34 1 0 0 0 0
29 31 1 0 0 0 0
30 31 1 0 0 0 0
30 35 2 0 0 0 0
31 36 2 0 0 0 0
32 37 1 0 0 0 0
32 55 1 0 0 0 0
33 38 1 0 0 0 0
34 41 2 0 0 0 0
34 42 1 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 56 1 0 0 0 0
37 38 2 0 0 0 0
39 40 2 0 0 0 0
41 44 1 0 0 0 0
41 57 1 0 0 0 0
42 43 2 0 0 0 0
42 58 1 0 0 0 0
43 45 1 0 0 0 0
44 45 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(10S,11R,12R,13S,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1
4.3 InChlKey
FYIJLTSMNXUNLT-CXQFPWCTSA-N
4.4 Canonical SMILES
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)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 |
| 白毛藤 |
Herba Solani Lyrati |
- |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 板栗 |
Chinese Chestnut |
Castanea mollissima |
| 大蓟 |
all-grass of Thistle |
Herba Cirsii Japonici;Radix Cirsii Japonici;Herba |
| 丁香 |
Clove |
Flos Caryophylli |
| 番石榴叶 |
Guava Leaf |
Psidium guajava |
| 胡桃仁 |
English Walnut Seed |
Juglans regia |
| 化香树叶 |
Dyetree Leaf |
Platycarya strobilacea |
| 苦丁茶 |
Ilicis Cornutae Folium Immayuri |
- |
| 玫瑰花 |
Rose Flower |
Flos Rosae Rugosae |
7. 相关靶点
8. 相关疾病
