3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
-3.7669 -1.4251 1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8484 -0.6511 -1.7505 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 -3.4851 -0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 0.7558 -0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3492 -0.4263 2.6969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 3.1645 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 -2.8936 -0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4540 -2.3226 0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 0.1034 2.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0643 2.6066 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5205 0.2498 -0.2752 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2114 -1.2228 0.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2425 0.1393 -0.8758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3970 1.2555 0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2681 1.2737 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7372 -1.6321 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 -1.2553 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 0.3361 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 0.4805 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 -2.1727 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6916 -0.4694 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 2.6619 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4716 1.7186 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 0.1295 -3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 -0.5357 -0.4587 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5094 -1.6247 -0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8000 3.4216 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3023 -1.4791 0.9664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7781 -0.0401 1.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6231 0.9455 0.9737 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0971 2.3932 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7457 0.3650 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1582 0.2416 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 1.0411 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7533 2.2356 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7329 1.2981 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 -1.2342 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 -2.7188 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4419 -1.3436 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 -2.0098 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9494 1.4965 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 0.1949 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5587 -2.1466 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0310 -1.9299 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4716 2.1420 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 2.4438 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4729 1.7638 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 -0.9031 -3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 0.3033 -4.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 0.8065 -3.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7235 -0.7305 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 -1.6048 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 3.5472 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 4.4090 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3085 2.8829 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.8097 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3408 -4.0717 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5921 0.1567 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 0.8028 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 3.0763 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 2.6422 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 -2.9367 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1416 -3.2309 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0148 -0.5543 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 2.2961 0.3779 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 18 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 57 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 26 1 0 0 0 0
7 62 1 0 0 0 0
8 28 1 0 0 0 0
8 63 1 0 0 0 0
9 29 1 0 0 0 0
9 64 1 0 0 0 0
10 31 1 0 0 0 0
10 65 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 27 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one
4.2 InChl
InChI=1S/C21H34O10/c1-10(24)12-6-11(4-5-21(9-23)13(12)7-15(25)30-21)20(2,3)31-19-18(28)17(27)16(26)14(8-22)29-19/h11-14,16-19,22-23,26-28H,4-9H2,1-3H3/t11-,12+,13+,14-,16-,17+,18-,19+,21+/m1/s1
4.3 InChlKey
HIJTUHQXWSDVSN-IBYSJJMLSA-N
4.4 Canonical SMILES
CC(=O)[C@@H]1C[C@@H](CC[C@@]2([C@H]1CC(=O)O2)CO)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
