3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
4.0801 -0.1492 -1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6632 0.8576 -0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 -1.9081 -0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2388 -0.7375 1.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0427 0.9306 -0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 -1.6756 -0.5346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 0.3267 -3.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 2.5233 0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 0.7918 1.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 2.5787 -1.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2609 -0.8228 1.4355 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3185 -2.4337 -2.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 4.0296 2.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9336 -3.0956 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 -3.2474 2.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 4.1607 0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9467 0.6958 0.4127 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0888 -0.6903 1.0566 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3733 0.5710 -1.1785 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0058 0.9390 -0.6782 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1945 -1.7917 -0.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5781 1.6184 -0.3391 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2521 -1.4600 -1.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0665 -0.5038 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 1.2325 -2.0829 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5430 1.0175 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 2.5534 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3847 1.3216 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 -0.2404 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 -1.7732 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6934 1.6579 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3290 -2.2549 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 -1.1316 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 -2.5062 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 -2.6875 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 3.6558 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4374 -2.3525 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 1.4813 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 -0.8928 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 0.0867 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 1.7925 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4532 -2.7501 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 2.2704 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 -2.1528 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 2.1119 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1860 3.0634 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 1.9915 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0776 1.4829 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8249 0.5588 0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 -0.0367 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 -3.6701 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1332 -1.9089 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 0.8236 -3.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1549 2.7587 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5699 -1.5636 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 4.7499 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -4.0392 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 34 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
6 23 1 0 0 0 0
6 52 1 0 0 0 0
7 25 1 0 0 0 0
7 53 1 0 0 0 0
8 28 1 0 0 0 0
8 54 1 0 0 0 0
9 26 2 0 0 0 0
10 31 2 0 0 0 0
11 33 1 0 0 0 0
11 55 1 0 0 0 0
12 32 2 0 0 0 0
13 36 1 0 0 0 0
13 56 1 0 0 0 0
14 34 2 0 0 0 0
15 37 1 0 0 0 0
15 57 1 0 0 0 0
16 36 2 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 40 1 0 0 0 0
20 28 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
25 45 1 0 0 0 0
27 36 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 35 2 0 0 0 0
32 34 1 0 0 0 0
33 37 2 0 0 0 0
35 37 1 0 0 0 0
35 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5R,6R,8R,9S,12R,13S,14R,22S)-6,14,18,19,22-pentahydroxy-8-(hydroxymethyl)-2,3,11,15-tetraoxo-4,7,10,16-tetraoxatetracyclo[11.7.1.15,9.017,21]docosa-1(20),17(21),18-trien-12-yl]acetic acid
4.2 InChl
InChI=1S/C21H20O16/c22-3-7-15-14(29)17(21(33)34-7)37-19(31)11(26)4-1-6(23)12(27)16-10(4)9(13(28)20(32)36-16)5(2-8(24)25)18(30)35-15/h1,5,7,9,13-15,17,21-23,27-29,33H,2-3H2,(H,24,25)/t5-,7-,9+,13-,14+,15-,17-,21-/m1/s1
4.3 InChlKey
AZTPRINHIPZIJE-OLWIIHLGSA-N
4.4 Canonical SMILES
C1=C2C3=C(C(=C1O)O)OC(=O)[C@@H]([C@H]3[C@H](C(=O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)OC(=O)C2=O)O)CO)CC(=O)O)O
4.5 lsomeric SMILES
-
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
