3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
0.6289 -2.2010 -0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5648 -2.1386 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 -4.9195 1.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 -6.2320 -0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 -4.9462 -0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6409 -0.7575 1.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 -1.3116 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 1.6394 0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 2.9200 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 1.9703 2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 1.9171 1.9408 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 3.6816 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2988 3.9967 -0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 -4.2424 0.1614 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6067 -5.0548 0.0017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5992 -2.8431 0.7155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4698 -4.2567 -0.7330 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6341 -2.8655 -0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8681 -1.9733 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 -0.9698 -0.2884 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9623 1.4036 -0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2860 0.1634 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 0.3173 0.6580 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9551 2.4649 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9644 1.0004 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 0.9808 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 -0.2539 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 0.1040 -2.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 1.3023 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 2.0186 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9341 1.9788 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 1.2066 -3.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2165 2.0496 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3004 1.4595 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 2.9564 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 2.3659 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2936 3.1145 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0633 3.9542 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3924 -4.1773 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 -5.3949 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 -2.9005 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -4.1887 -1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 -2.9397 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -2.4868 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 -1.7557 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 -0.6334 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5472 1.8632 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 -4.5804 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -6.7190 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3837 -4.4076 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 -0.0623 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4714 3.3779 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 2.7840 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 0.2172 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 1.7140 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 -0.5932 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 -0.7928 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 1.2051 -4.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1834 2.2076 -3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 1.0422 -4.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3942 1.9262 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3418 0.8980 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1405 2.4866 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1345 4.6396 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7071 4.5104 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0523 3.5269 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3992 3.4407 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1167 4.4264 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 15 1 0 0 0 0
4 49 1 0 0 0 0
5 17 1 0 0 0 0
5 50 1 0 0 0 0
6 19 1 0 0 0 0
6 23 1 0 0 0 0
7 20 1 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 38 1 0 0 0 0
10 30 2 0 0 0 0
11 31 2 0 0 0 0
12 35 1 0 0 0 0
12 67 1 0 0 0 0
13 37 1 0 0 0 0
13 68 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 28 2 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
23 51 1 0 0 0 0
24 30 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 2 0 0 0 0
25 31 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 32 1 0 0 0 0
28 57 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3S,7S,12R,15R,16S,17S,18R,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate
4.2 InChl
InChI=1S/C25H30O13/c1-3-12-13-7-19(28)35-9-17(11-4-5-15(26)16(27)6-11)34-10-18-20(29)21(30)22(31)25(37-18)38-24(12)36-8-14(13)23(32)33-2/h3-6,8,13,17-18,20-22,24-27,29-31H,7,9-10H2,1-2H3/b12-3+/t13-,17-,18+,20+,21-,22+,24-,25-/m0/s1
4.3 InChlKey
QVUZRUJONIJRDT-PPKUYGORSA-N
4.4 Canonical SMILES
CC=C1C2CC(=O)OCC(OCC3C(C(C(C(O3)OC1OC=C2C(=O)OC)O)O)O)C4=CC(=C(C=C4)O)O
4.5 lsomeric SMILES
C/C=C/1\[C@@H]2CC(=O)OC[C@H](OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]1OC=C2C(=O)OC)O)O)O)C4=CC(=C(C=C4)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
