3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-0.0412 1.3257 0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 0.2722 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 0.1227 -0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 0.7986 0.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 4.4473 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 5.3476 0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9614 3.4721 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -2.2493 1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 -3.9302 0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1949 -2.4749 -0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -0.6815 -1.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9172 1.6285 -1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8544 -1.1761 -1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7458 -0.9447 -2.9534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9578 2.1669 0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7769 3.6056 0.5161 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6348 4.1083 0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6909 3.1063 0.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3608 1.6902 0.2079 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6642 -0.3230 0.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5015 -1.8407 0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8388 -2.5549 0.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9284 -1.9418 -0.4855 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3191 1.6031 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9551 -0.4190 -0.3349 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0645 -0.5536 0.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9549 0.2254 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0887 -1.4696 1.1003 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4458 -1.3162 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 -1.0296 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 -2.9028 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3095 -0.7712 -1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6018 -1.4109 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 -1.2639 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7156 -1.0455 -1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -3.6209 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 2.1086 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9672 3.6694 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 4.3304 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 3.1330 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 1.6384 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -0.0349 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 -2.1263 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1368 -2.5448 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7561 -2.2195 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 1.5975 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 2.2077 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2288 -0.1285 0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 -0.8395 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6866 0.0208 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9738 -0.1267 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1674 -1.1323 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 4.3869 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 5.1797 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 3.4531 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9725 -2.0034 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4193 -3.9722 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3635 -2.2224 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 -3.3843 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 -0.6097 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6057 -1.6065 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5572 2.0181 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5466 -2.1294 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4327 -0.3681 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 -4.6522 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 -3.1990 3.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 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 19 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 53 1 0 0 0 0
6 17 1 0 0 0 0
6 54 1 0 0 0 0
7 18 1 0 0 0 0
7 55 1 0 0 0 0
8 21 1 0 0 0 0
8 56 1 0 0 0 0
9 22 1 0 0 0 0
9 57 1 0 0 0 0
10 23 1 0 0 0 0
10 58 1 0 0 0 0
11 26 1 0 0 0 0
11 32 1 0 0 0 0
12 27 1 0 0 0 0
12 62 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 35 2 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 33 2 0 0 0 0
30 32 2 0 0 0 0
30 35 1 0 0 0 0
31 36 2 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
4.2 InChl
InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2-3,6,8,11-18,20-29H,1,4-5,7H2/t8-,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1
4.3 InChlKey
BERNCPGDRADLCG-KEXDUYRESA-N
4.4 Canonical SMILES
C=CC1C(OC=C2C1=CCOC2=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)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
