3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-2.2463 1.8245 -2.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8368 -2.0229 -0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9667 -0.3059 1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3247 -1.8768 -1.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2516 -4.6184 0.6855 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 -5.9471 -0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1319 -4.2279 -1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 3.1022 -2.9507 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 3.4929 -0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5443 -1.0920 1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7468 -0.0334 3.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -0.1026 -1.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 2.4105 1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7831 -0.3481 0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0111 0.0137 -0.9238 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9475 1.5496 -1.1416 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4131 -0.2572 -0.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8896 -0.6075 -0.0731 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3959 1.9031 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1887 0.9280 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 2.3944 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3721 -0.3552 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -2.5098 -0.1685 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2341 3.0589 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 -0.3548 1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -4.0218 -0.3915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2203 2.6928 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 -4.6048 -0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7818 -3.7997 -1.3787 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6862 -2.3034 -1.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2743 4.0010 -0.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6155 -0.4600 1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4834 -1.4699 -2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2997 5.3724 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8237 -1.2719 1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4786 2.7126 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8645 2.2847 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5143 1.4994 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8953 1.0166 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4722 1.0048 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6252 0.5704 2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7787 0.5464 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9317 0.1120 2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5085 0.1000 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 -0.4700 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8109 -1.1848 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9572 -0.1479 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7592 2.8437 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2680 0.9903 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5174 2.4686 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 -2.2754 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 -0.3748 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 -4.2629 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 -4.6614 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4966 -3.9951 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 -2.0817 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 4.1640 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 -1.6034 -3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 -1.7269 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0789 5.3380 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 6.0620 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 5.7989 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -4.4139 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -5.9318 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 -4.0443 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8581 0.4093 -2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7274 -1.8860 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2679 -0.3011 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4734 -1.7896 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 2.6503 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 1.1830 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 1.3240 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1919 0.5735 3.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2215 0.5349 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4897 -0.2331 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1366 -0.6172 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 26 1 0 0 0 0
5 63 1 0 0 0 0
6 28 1 0 0 0 0
6 64 1 0 0 0 0
7 29 1 0 0 0 0
7 65 1 0 0 0 0
8 27 2 0 0 0 0
9 31 1 0 0 0 0
9 36 1 0 0 0 0
10 32 1 0 0 0 0
10 35 1 0 0 0 0
11 32 2 0 0 0 0
12 33 1 0 0 0 0
12 66 1 0 0 0 0
13 36 2 0 0 0 0
14 44 1 0 0 0 0
14 76 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 25 2 0 0 0 0
22 32 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 27 1 0 0 0 0
24 31 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 33 1 0 0 0 0
30 56 1 0 0 0 0
31 34 1 0 0 0 0
31 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 70 1 0 0 0 0
38 39 1 0 0 0 0
38 71 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 73 1 0 0 0 0
42 44 2 0 0 0 0
42 74 1 0 0 0 0
43 44 1 0 0 0 0
43 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
4.2 InChl
InChI=1S/C30H32O14/c1-14(41-21(33)8-5-15-3-6-16(32)7-4-15)18-11-30(44-27(18)38)10-9-17-19(26(37)39-2)13-40-28(22(17)30)43-29-25(36)24(35)23(34)20(12-31)42-29/h3-11,13-14,17,20,22-25,28-29,31-32,34-36H,12H2,1-2H3/b8-5+/t14-,17+,20+,22+,23+,24-,25+,28-,29-,30+/m0/s1
4.3 InChlKey
WBCMGDNFDRNGGZ-DEYYTONKSA-N
4.4 Canonical SMILES
CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)OC(=O)C=CC5=CC=C(C=C5)O
4.5 lsomeric SMILES
C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)OC(=O)/C=C/C5=CC=C(C=C5)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
