3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-1.8519 0.5006 0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -1.3869 0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5669 2.9497 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4248 -1.1801 0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1451 -3.8056 1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 4.4240 1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5039 -4.9778 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6541 2.6042 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6613 -2.3143 -0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3082 -1.5249 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7598 0.2589 -2.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7244 1.1736 -0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 -0.3137 -3.7171 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 1.3338 -0.8282 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5339 2.6908 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9271 -0.8813 -0.0919 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8547 -1.6265 0.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0033 3.5550 0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9637 -3.1380 0.5024 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5306 3.7058 0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4026 -3.6190 0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2514 2.3507 0.4003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3727 -2.7642 -0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7538 1.5133 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8250 -3.1498 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5448 0.9870 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 3.2413 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -1.1831 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 0.2728 -2.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6505 -0.6922 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 -0.5985 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0725 -0.1355 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3115 -0.1550 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0593 0.3222 1.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5371 0.2837 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2850 0.7607 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5239 0.7414 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7002 -0.2232 -3.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 0.9001 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4551 2.5135 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 3.2404 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7220 -1.0234 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 -1.3786 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 4.5595 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 -3.4278 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8455 4.3047 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -3.5835 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 1.8125 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 -2.8736 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -4.1920 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0857 -2.9938 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 1.1120 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4473 -3.5456 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4682 5.2795 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -5.0181 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8182 3.1715 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 2.7681 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0282 4.3214 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 2.8330 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5799 -2.5727 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 -0.4094 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 -0.8718 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 -0.5420 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8899 0.3457 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0449 1.1154 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2805 1.4526 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0480 -0.1643 -4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8105 0.4119 -3.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4807 -1.2777 -3.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 28 1 0 0 0 0
5 19 1 0 0 0 0
5 53 1 0 0 0 0
6 20 1 0 0 0 0
6 54 1 0 0 0 0
7 21 1 0 0 0 0
7 55 1 0 0 0 0
8 22 1 0 0 0 0
8 56 1 0 0 0 0
9 25 1 0 0 0 0
9 60 1 0 0 0 0
10 28 2 0 0 0 0
11 35 1 0 0 0 0
11 38 1 0 0 0 0
12 37 1 0 0 0 0
12 66 1 0 0 0 0
13 29 3 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 21 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 23 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
26 52 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
31 62 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 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5S,6R)-2-[(1R,2Z,3S,4R,5S)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4+,13-7+/t15-,17+,18-,20+,21+,22-,23+,24-,25-/m1/s1
4.3 InChlKey
RSANRMXIULPPSK-YNCHAATISA-N
4.4 Canonical SMILES
COC1CC(C(=CC#N)C(C1O)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC
4.5 lsomeric SMILES
CO[C@H]1C[C@H](/C(=C\C#N)/[C@@H]([C@H]1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)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
