3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
3.9044 -1.3199 -1.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 -0.8522 0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 0.5580 2.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 0.5188 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1079 -1.8330 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -2.6168 1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8428 -1.2254 2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8070 0.3331 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 2.2809 -2.5543 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -0.0687 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1452 1.2059 -0.3618 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1882 -0.4300 -0.2114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3105 1.0388 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 0.7578 0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5974 -0.4621 -0.8878 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7535 -1.1178 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 1.4762 1.3553 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3590 1.5006 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 2.2812 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4482 0.0846 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 -1.1331 -0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 -0.8067 -0.1739 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9099 -2.4348 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 1.1896 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6344 -1.2441 1.0393 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1331 -1.0807 0.7852 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4502 0.3025 0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5324 0.6275 -0.9645 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6616 0.4210 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7505 2.0485 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 0.0705 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5459 2.0724 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 -0.9872 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 1.4326 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0096 1.6187 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 1.4826 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 -0.7317 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7501 2.1766 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5366 2.7096 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 3.1417 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9724 -1.5002 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -2.8940 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 -3.0932 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 -0.6804 1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 1.4561 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 0.6633 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5066 -1.8706 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8806 1.0746 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3422 1.0585 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 -0.0633 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8152 1.3143 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5377 -0.1805 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7767 2.1972 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 2.7821 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 -3.1351 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 -0.5468 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 -0.3247 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 3.1917 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 48 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 21 2 0 0 0 0
6 25 1 0 0 0 0
6 55 1 0 0 0 0
7 26 1 0 0 0 0
7 56 1 0 0 0 0
8 27 1 0 0 0 0
8 57 1 0 0 0 0
9 30 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
16 23 2 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 29 2 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
4.2 InChl
InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
4.3 InChlKey
XNFZJASXPNFCQW-CEJIZLNCSA-N
4.4 Canonical SMILES
C=C1CC(C2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C)O
4.5 lsomeric SMILES
C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)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
