3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
2.2087 -3.8845 -1.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 -4.6565 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6056 -0.3332 2.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8683 0.1958 0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1060 -1.5881 -1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 1.9495 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 2.0792 1.6466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6105 -0.2781 -2.8957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 4.5442 0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7045 5.5843 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7215 2.7029 -0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9784 -0.7605 2.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2286 -0.1312 0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -2.4685 -0.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4549 -3.2439 -1.3744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6031 -2.0940 0.6111 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7623 -3.0582 1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5095 -3.3498 -0.3178 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4170 -1.6541 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0281 -0.6223 0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6531 -2.4977 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 -1.2508 2.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 1.5802 0.7435 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9007 2.3808 0.5630 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8033 -0.8649 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 3.8839 0.5436 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5278 3.3228 -0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3175 4.2254 -0.4143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0881 -0.9125 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 3.5599 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 -0.2722 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4835 -0.2375 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 -0.5186 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6129 0.0786 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8667 -0.4833 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8691 0.1138 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9960 -0.1671 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7758 -1.0742 3.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3308 0.2006 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 -3.1383 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7262 -2.2967 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -3.9917 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3108 -2.6251 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 -2.1059 -2.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8221 -0.6436 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 -0.3692 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4047 -3.1439 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4894 -4.8086 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0811 -0.8469 3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 1.7665 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 2.0718 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 4.2572 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 3.5010 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9738 4.1193 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1075 -1.4903 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4618 2.3403 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9908 4.5949 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 3.3167 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 4.2469 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 5.6862 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 0.2701 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 2.8665 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -0.7327 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5317 0.2993 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7011 0.3664 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0532 -1.2735 4.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3107 -1.9891 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 -0.2254 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4764 -0.5468 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2302 0.1832 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2416 1.2163 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 48 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 20 1 0 0 0 0
4 23 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 24 1 0 0 0 0
7 56 1 0 0 0 0
8 25 2 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 28 1 0 0 0 0
10 60 1 0 0 0 0
11 30 1 0 0 0 0
11 62 1 0 0 0 0
12 35 1 0 0 0 0
12 38 1 0 0 0 0
13 37 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 21 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 46 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 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
31 61 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,4R,5R,6S,10R)-5-hydroxy-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C26H32O13/c1-33-14-5-3-12(9-15(14)34-2)4-6-17(28)36-11-26-18-13(19(29)23(26)39-26)7-8-35-24(18)38-25-22(32)21(31)20(30)16(10-27)37-25/h3-9,13,16,18-25,27,29-32H,10-11H2,1-2H3/b6-4+/t13-,16-,18-,19+,20-,21+,22-,23+,24+,25+,26-/m0/s1
4.3 InChlKey
QHXDBFPOFIGMFJ-KPSINTOKSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OC[C@]23[C@H]4[C@H](C=CO[C@@H]4O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)[C@H]([C@H]2O3)O)OC
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
