3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-1.0779 -4.2183 0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 -4.5566 -1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 -0.9883 1.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 -1.3250 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 -2.6680 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 0.9592 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3528 -1.0627 1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7647 1.1874 0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 3.6009 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 3.1423 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 1.5582 -1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4071 1.1341 0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7477 -2.7344 0.2442 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7447 -2.8392 0.6321 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7376 -3.1241 -1.2632 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4598 -2.2489 -0.5868 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6585 -2.7354 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 -1.3363 0.5963 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8596 -2.5620 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 -2.1152 1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -1.3014 2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2731 -0.0568 0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7743 -0.1317 0.4008 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4411 1.2327 0.5760 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6690 2.3251 -0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1779 2.2611 0.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3696 3.2655 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 2.2492 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1166 2.2610 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 1.4620 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 1.3762 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8124 1.8112 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 0.8598 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1446 1.7300 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7376 0.7784 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1071 1.2135 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7154 1.5965 1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 -3.4830 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 -1.1572 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 -3.5760 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6011 -1.9199 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8110 -0.5813 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8409 -1.4688 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 -2.9362 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -2.8897 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -2.2785 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5651 -4.5703 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7736 -4.8228 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 -0.8115 3.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 -2.2999 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 0.1546 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9576 -0.5227 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 1.4823 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8202 2.2152 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0061 2.4717 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5105 3.1204 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 4.2901 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2027 -0.7326 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7025 0.9499 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0408 3.7140 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3317 2.9345 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7675 0.8287 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 2.2002 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 0.5157 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3622 2.0809 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4831 0.3750 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2107 0.9979 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5111 2.6671 1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7920 1.4604 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 47 1 0 0 0 0
2 15 1 0 0 0 0
2 48 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 16 1 0 0 0 0
5 50 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 23 1 0 0 0 0
7 58 1 0 0 0 0
8 24 1 0 0 0 0
8 59 1 0 0 0 0
9 25 1 0 0 0 0
9 60 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 28 2 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 46 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 63 1 0 0 0 0
33 35 2 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C25H32O12/c1-24(31)11-16(26)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(36-22)12-35-17(27)8-5-13-3-6-14(33-2)7-4-13/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3/b8-5+/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1
4.3 InChlKey
FLGNDYLGJFFGQZ-HWOKHOLDSA-N
4.4 Canonical SMILES
C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)OC)O)O)O)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
