3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
3.6801 -0.2335 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 -2.0050 -1.1711 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 2.6999 1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1146 2.0066 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2856 -0.8656 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 0.5335 1.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7597 -1.4977 -0.5503 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7983 1.2227 0.7681 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6395 -1.4316 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9360 -0.6930 -2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -2.9159 1.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0811 3.4083 1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 4.3895 -1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 1.7743 0.6541 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1188 1.0728 0.5951 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6342 0.7539 0.8505 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1007 -0.0873 -0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8891 -0.9904 -0.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2540 1.4012 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 -3.1011 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5986 -2.7503 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3565 -0.7058 0.4742 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8463 0.6289 -0.1180 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6965 -2.7364 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7539 1.6342 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 -2.4111 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4657 -1.5109 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -1.7981 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 -1.6969 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -2.8187 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 -1.3904 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 -2.5122 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 2.0673 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 2.1267 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 2.9931 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5867 3.0525 -1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 3.4858 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 -0.3145 -3.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3553 -3.6412 2.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 2.8563 2.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6010 2.3492 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4251 0.7307 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 0.2510 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1059 0.2856 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 -1.4722 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 1.5688 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 2.3495 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 2.1947 2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8635 2.3406 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2981 -1.2114 0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 -3.9474 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 -3.4120 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 0.9096 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3197 -2.5363 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 -0.4930 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3827 0.4160 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 -2.9877 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2198 -2.5694 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7056 -1.0961 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -1.3664 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2536 -3.3724 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 1.6683 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 1.7978 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9583 2.1367 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 3.4267 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3330 -1.9362 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4442 0.2245 -4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2120 0.3824 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 -1.1876 -3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1971 -3.8806 3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 -4.5947 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 -3.0318 3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7993 4.6151 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 1.7702 2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5569 3.2803 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2899 3.1545 3.0261 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 53 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 23 1 0 0 0 0
8 64 1 0 0 0 0
9 27 1 0 0 0 0
9 66 1 0 0 0 0
10 31 1 0 0 0 0
10 38 1 0 0 0 0
11 32 1 0 0 0 0
11 39 1 0 0 0 0
12 35 1 0 0 0 0
12 40 1 0 0 0 0
13 37 1 0 0 0 0
13 73 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 2 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
25 33 2 0 0 0 0
25 34 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 36 2 0 0 0 0
34 63 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
39 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[(E)-3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)30)22(31)20(12-28)39-26-18(36-2)9-14(10-19(26)37-3)5-4-8-38-27-25(34)24(33)23(32)21(13-29)40-27/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21-,22+,23-,24+,25-,27-/m1/s1
4.3 InChlKey
RGKFVAXCIMEDSA-OGVRJPSHSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
4.5 lsomeric SMILES
-
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
