3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
2.3500 1.2498 -2.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 0.8280 -2.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 -0.1072 -0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1609 1.2785 2.1603 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3724 1.3483 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 0.0620 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 -4.0247 0.1606 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6183 2.7062 -1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 3.8496 -0.9814 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7021 2.9087 1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0216 -1.1251 2.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 -0.8351 -0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6463 -1.2769 -0.7192 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7768 -0.1626 -0.7378 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9738 0.6581 -0.3731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1289 1.2419 -0.9545 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0903 1.5741 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 -2.6361 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 -1.7058 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 -0.2331 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -1.0224 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0539 0.9221 -1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7263 -0.4317 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9859 -2.5879 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 -1.3097 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2413 -1.2783 -0.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5046 0.8874 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3237 -2.3194 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 0.7526 -0.0013 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1360 -2.5293 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 -3.2540 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 1.9778 -0.8338 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7874 2.8821 -0.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4312 0.8620 1.2770 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9482 2.0776 0.5039 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9702 -3.5773 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 2.3703 2.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5731 -0.0205 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3920 -1.4521 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 1.0574 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8808 2.0351 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 1.4235 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 2.6227 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 -3.0226 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4054 -3.3858 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 -2.7556 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1280 -1.6738 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 -2.0725 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4183 -0.4464 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1320 -0.6619 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1695 -0.5251 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3021 -1.3550 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 0.3838 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7027 -3.4182 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3158 -2.7654 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3755 -1.3058 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 -1.0696 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 1.0560 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1199 -1.9888 -2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4052 -3.4888 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2356 1.6701 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2717 3.4497 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 1.1715 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 1.7599 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 -4.0955 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5523 2.5879 3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9797 2.0981 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7891 3.2598 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1545 -0.4123 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2377 0.5236 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 3.0162 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7804 3.3745 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1184 3.1847 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7644 -1.6784 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 26 1 0 0 0 0
3 29 1 0 0 0 0
4 27 1 0 0 0 0
4 37 1 0 0 0 0
5 27 2 0 0 0 0
6 29 1 0 0 0 0
6 34 1 0 0 0 0
7 31 1 0 0 0 0
7 36 1 0 0 0 0
8 32 1 0 0 0 0
8 71 1 0 0 0 0
9 33 1 0 0 0 0
9 72 1 0 0 0 0
10 35 1 0 0 0 0
10 73 1 0 0 0 0
11 38 1 0 0 0 0
11 74 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 26 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
29 58 1 0 0 0 0
30 36 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 35 1 0 0 0 0
33 62 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2R,7S,8S,9R)-8-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate
4.2 InChl
InChI=1S/C27H36O11/c1-26(15-9-19(38-24(15)33)27(2)14(23(32)34-3)5-4-6-18(26)27)10-16(13-7-8-35-12-13)36-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,25+,26+,27-/m0/s1
4.3 InChlKey
ZXGKLWUOGQDOTD-IYIXDXQLSA-N
4.4 Canonical SMILES
CC1(C2CCC=C(C2(C3CC1C(=O)O3)C)C(=O)OC)CC(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C[C@@]1([C@@H]2CCC=C([C@@]2([C@@H]3C[C@H]1C(=O)O3)C)C(=O)OC)C[C@H](C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
