3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-0.1754 1.7185 1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6925 1.2561 -0.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 1.8867 -1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7866 3.5953 -1.7857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 4.9500 2.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 3.1467 3.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 3.1239 1.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 -0.7528 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0170 3.2648 -2.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 -4.0374 1.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0379 -3.8241 1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0327 -1.1683 -1.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7149 -3.8317 2.6090 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5271 -2.4757 -0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0937 -3.5590 -2.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 2.8389 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 2.3388 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2212 3.6817 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 1.6215 -0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4637 2.9916 -1.4848 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9020 2.4856 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 3.6256 2.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 2.0122 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0352 0.0400 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6307 2.1725 -2.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 0.7335 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4812 -0.1613 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 0.9136 -2.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 0.7496 1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0700 -1.2939 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7447 0.9572 -2.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3664 -0.4523 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4991 -1.6058 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6243 -0.2241 -2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -1.6931 1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6070 -0.3492 2.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1047 -2.5774 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9281 -0.1424 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2465 -0.9295 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 -1.4237 -2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 -2.8311 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3929 -1.4871 2.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4576 -2.8729 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 -1.2604 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5995 -1.2247 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9864 -2.5417 -2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9380 -2.7280 2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2050 -2.1965 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2903 -2.4601 -2.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3789 1.6523 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8307 3.1722 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 4.6101 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 4.0057 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 0.7223 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2901 3.7290 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 1.8801 -2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5108 4.0828 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 5.4822 2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6281 -0.1762 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0139 0.6431 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 -0.0085 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0686 1.6956 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4897 -2.0568 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2517 1.9141 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 -1.8023 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9771 0.6096 3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5257 -3.1062 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2981 0.7906 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8130 -0.1804 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 -1.5275 -3.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3575 -1.3926 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1694 -0.6935 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 -3.4693 -3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3699 -3.9177 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3702 -4.1847 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1811 -0.2671 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5362 -3.5692 3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8797 -1.9112 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5991 -4.2954 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 57 1 0 0 0 0
5 22 1 0 0 0 0
5 58 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 25 2 0 0 0 0
10 41 1 0 0 0 0
10 74 1 0 0 0 0
11 43 1 0 0 0 0
11 75 1 0 0 0 0
12 44 1 0 0 0 0
12 76 1 0 0 0 0
13 47 1 0 0 0 0
13 77 1 0 0 0 0
14 48 1 0 0 0 0
14 78 1 0 0 0 0
15 49 1 0 0 0 0
15 79 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 59 1 0 0 0 0
27 30 2 0 0 0 0
27 60 1 0 0 0 0
28 31 2 0 0 0 0
28 61 1 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 33 1 0 0 0 0
30 63 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 37 2 0 0 0 0
33 39 1 0 0 0 0
34 38 2 0 0 0 0
34 40 1 0 0 0 0
35 41 1 0 0 0 0
35 65 1 0 0 0 0
36 42 2 0 0 0 0
36 66 1 0 0 0 0
37 43 1 0 0 0 0
37 67 1 0 0 0 0
38 44 1 0 0 0 0
38 68 1 0 0 0 0
39 45 2 0 0 0 0
39 69 1 0 0 0 0
40 46 2 0 0 0 0
40 70 1 0 0 0 0
41 47 2 0 0 0 0
42 47 1 0 0 0 0
42 71 1 0 0 0 0
43 48 2 0 0 0 0
44 49 2 0 0 0 0
45 48 1 0 0 0 0
45 72 1 0 0 0 0
46 49 1 0 0 0 0
46 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+
4.3 InChlKey
MSKVJEAKVWAQTA-ZDLWVMOESA-N
4.4 Canonical SMILES
C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O
4.5 lsomeric SMILES
C1C(CC(C(C1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(OC(=O)/C=C/C4=CC(=C(C=C4)O)O)C(=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
