3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
2.1155 2.9835 1.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1422 4.1237 1.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8619 0.8589 -0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 3.0109 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2996 4.5750 -2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7662 -1.1565 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1322 -0.5859 -1.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3070 -3.2369 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 -4.6563 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 -2.3353 0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0421 -3.5568 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9665 -0.0553 -2.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1968 -0.4861 1.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1245 0.5219 -1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3430 2.9055 -0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6189 1.4588 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1558 2.4883 -0.5465 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5020 1.6949 1.5229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3419 1.0332 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 2.8943 0.8769 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4883 3.8070 0.7127 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0010 1.8606 1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 3.4172 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 0.6411 2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 -0.5287 -0.7253 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1570 -1.1510 -0.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1312 -2.6689 -0.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6348 -2.5468 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9168 -3.2881 0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4257 -3.0716 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 -2.6792 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0092 -1.8372 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0951 -1.5501 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 -1.3322 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0164 -0.5404 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1415 -0.7581 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1023 -0.2534 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 2.9249 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 0.2629 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5007 0.7851 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0657 4.7230 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 0.9108 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1076 2.2408 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 2.6721 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 3.6761 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 0.9386 3.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2408 0.5386 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6966 -0.3350 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 2.8588 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 -0.5998 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7423 4.8790 -3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 -0.8938 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 -2.9369 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -2.6516 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 -3.2629 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8784 -0.8024 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5756 -2.9281 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2681 -4.1360 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 -3.0013 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 -4.6887 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 -1.9400 2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1347 -1.5572 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1419 -0.3522 -3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0520 -0.9178 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9247 0.7799 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 20 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 20 1 0 0 0 0
4 49 1 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 26 1 0 0 0 0
7 56 1 0 0 0 0
8 27 1 0 0 0 0
8 59 1 0 0 0 0
9 29 1 0 0 0 0
9 60 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 31 2 0 0 0 0
12 35 1 0 0 0 0
12 63 1 0 0 0 0
13 36 1 0 0 0 0
13 64 1 0 0 0 0
14 37 1 0 0 0 0
14 65 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 61 1 0 0 0 0
34 35 2 0 0 0 0
34 62 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C23H28O14/c1-20-6-22(32)12-4-23(20,21(12,7-24)19(36-20)37-22)35-18-16(30)15(29)14(28)11(34-18)5-33-17(31)8-2-9(25)13(27)10(26)3-8/h2-3,11-12,14-16,18-19,24-30,32H,4-7H2,1H3/t11-,12-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
4.3 InChlKey
VUMDOEIOARUSRC-PUFBVGNSSA-N
4.4 Canonical SMILES
CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC(=C(C(=C6)O)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
7. 相关靶点
8. 相关疾病
