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
-2.1189 -0.8611 2.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 0.6021 1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 -3.7002 2.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 0.8721 3.6511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5344 0.7065 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3190 -4.4809 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 -0.0653 2.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 0.9967 3.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 -1.0459 -3.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -3.5885 -2.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 0.4812 -1.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6340 0.6335 -1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6808 3.3644 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 4.8475 -1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1373 2.7064 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2804 -2.6274 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9273 1.3630 -1.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6870 -1.3417 -1.9645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 -1.4730 2.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0219 -0.4382 1.6651 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1733 -2.8039 1.7258 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9776 0.2797 2.6141 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0649 -2.5329 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8369 -1.3722 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 1.3422 1.9093 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2157 -0.7792 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0898 -0.7035 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 -3.3025 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 0.6888 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8761 2.0041 2.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -1.5600 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 1.4759 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6096 -2.8404 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 0.8263 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4827 1.3427 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 2.8637 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 2.7350 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3521 3.4900 -1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 1.5191 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4779 0.7615 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6647 1.4278 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 -0.5856 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4153 -1.2974 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7503 0.7161 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6258 -0.6465 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 -1.7459 3.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 -0.9580 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 -3.2708 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -0.4785 3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 2.1304 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4022 2.5034 3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 2.7519 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 -3.2713 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8085 1.1513 4.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 3.4530 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 -5.0741 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1667 0.5580 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 -1.7220 -3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8341 -4.2343 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5041 -0.3019 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3748 2.6900 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2923 5.1130 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7684 2.4881 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 -1.1004 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3766 -2.9061 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5666 0.7193 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4158 -2.2678 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 21 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 25 1 0 0 0 0
5 39 1 0 0 0 0
6 28 1 0 0 0 0
6 56 1 0 0 0 0
7 27 2 0 0 0 0
8 30 1 0 0 0 0
8 57 1 0 0 0 0
9 31 1 0 0 0 0
9 58 1 0 0 0 0
10 33 1 0 0 0 0
10 59 1 0 0 0 0
11 34 2 0 0 0 0
12 35 1 0 0 0 0
12 60 1 0 0 0 0
13 37 1 0 0 0 0
13 61 1 0 0 0 0
14 38 1 0 0 0 0
14 62 1 0 0 0 0
15 39 2 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 23 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 28 2 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 30 1 0 0 0 0
25 50 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
28 33 1 0 0 0 0
29 32 1 0 0 0 0
29 35 2 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 55 1 0 0 0 0
37 38 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 44 1 0 0 0 0
41 63 1 0 0 0 0
42 43 2 0 0 0 0
42 64 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
[(1R,2R)-1-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1
4.3 InChlKey
TXPZOUVETLGUPE-MEZSAOBOSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H](CO)[C@H]([C@H]2[C@@H]3[C@H](C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)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
