3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
0.2874 2.3468 -1.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 0.6579 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 2.6656 1.0379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 0.5837 1.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6353 1.2064 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 -0.9900 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5517 -1.4951 -0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 2.0709 0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2832 0.2629 -0.7754 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7691 -2.4690 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6538 -3.5845 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8677 -0.2183 0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 1.6582 -1.3499 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3735 0.9379 -1.4805 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2966 1.7545 0.1245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0459 1.4410 0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8224 0.5187 -0.1145 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3899 0.7431 0.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9461 1.6501 -2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 0.8157 2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 0.4749 2.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6990 0.3112 0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9747 -0.4299 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0174 0.8347 -0.2473 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1526 -0.1587 -0.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3991 -1.9565 0.1718 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7522 -1.5714 -0.4372 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4011 -0.0969 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9070 -3.3116 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 -1.0110 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7899 -0.8035 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3041 0.4906 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6459 -1.9010 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6744 0.6872 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0162 -1.7044 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5305 -0.4102 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 0.2593 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 2.7770 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -0.5213 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1517 -0.2366 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4875 1.7350 -3.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 2.4902 -2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 0.7195 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7066 0.6785 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2354 3.2472 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 0.0935 3.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 0.2630 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9093 1.0513 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4729 -0.1436 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4613 -2.0015 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7112 -1.6288 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6222 0.8864 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4267 1.9017 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7618 -3.2983 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6058 -4.1116 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0345 0.2474 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 -1.9921 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7840 -2.4558 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 -4.4484 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6790 1.3743 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2624 -2.9168 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0704 1.6976 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6725 -2.5677 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3074 -1.0848 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 23 2 0 0 0 0
8 24 1 0 0 0 0
8 53 1 0 0 0 0
9 25 1 0 0 0 0
9 56 1 0 0 0 0
10 27 1 0 0 0 0
10 58 1 0 0 0 0
11 29 1 0 0 0 0
11 59 1 0 0 0 0
12 36 1 0 0 0 0
12 64 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 3 0 0 0
28 52 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 57 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 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,4S,5R,6S,10S)-6-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C24H28O12/c1-23-18-22(35-21-17(30)16(29)15(28)13(10-25)33-21)32-9-8-24(18,31)20(19(23)36-23)34-14(27)7-4-11-2-5-12(26)6-3-11/h2-9,13,15-22,25-26,28-31H,10H2,1H3/t13-,15-,16+,17-,18-,19+,20-,21+,22+,23-,24+/m1/s1
4.3 InChlKey
FUUBBPBQJSJZFW-ODPNENHDSA-N
4.4 Canonical SMILES
C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@@H]([C@@H]1O2)OC(=O)C=CC4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)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
