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
-1.0220 1.4941 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2105 0.7264 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 -0.2289 -1.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4425 0.9480 3.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6879 2.9154 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6076 -2.4320 0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 -1.9152 1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 -3.7826 0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2335 -1.0230 -1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 1.4347 -0.2206 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6990 0.7957 -1.5436 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6248 1.3674 -0.8084 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1569 -0.1000 -0.8964 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2109 2.2153 0.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0573 0.3401 0.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5509 1.5839 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2763 -0.6966 -1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 -1.0629 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 0.6699 2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5238 2.5486 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 2.5188 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -0.2902 0.2716 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7896 2.3592 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0191 1.3348 2.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 -0.2009 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8283 -0.3809 -2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 1.5802 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 -0.6461 2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 2.3721 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 2.0341 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 -1.6481 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 -1.5933 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 -2.0424 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 -2.7417 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1358 -0.6639 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2725 -3.3489 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 -0.6400 -3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 -3.8016 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 0.9291 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0222 3.1849 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 -0.4715 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -0.9499 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 -1.3779 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2425 -2.0917 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 -1.0846 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3793 2.9088 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 3.3371 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 3.0951 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 3.2464 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 2.1249 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 -0.1668 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2212 2.4345 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4297 3.3547 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 0.4503 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 -1.4386 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 -0.1520 -3.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7468 0.2002 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 1.1054 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 1.8210 3.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 2.5356 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -1.0227 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 -1.4291 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 -0.4850 4.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5157 2.9483 -3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 2.4611 -3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 -1.4533 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 -2.9322 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 -4.0710 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 0.3874 -3.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 -1.2733 -3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 -1.0303 -4.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 -4.3565 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -3.8862 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 -4.2221 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 25 1 0 0 0 0
3 35 1 0 0 0 0
4 24 2 0 0 0 0
5 30 2 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 32 2 0 0 0 0
8 34 1 0 0 0 0
8 36 1 0 0 0 0
9 35 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 26 1 0 0 0 0
14 20 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
15 41 1 0 0 0 0
16 29 2 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
20 47 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
22 31 1 0 0 0 0
22 51 1 0 0 0 0
23 30 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
25 32 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
33 36 2 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
35 37 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
4.2 InChl
InChI=1S/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18-,20-,22-,23-,24-,27-,28-,29-/m0/s1
4.3 InChlKey
QSQFOIMEVMOMIJ-VECKENKCSA-N
4.4 Canonical SMILES
CC(=O)OC(C1C(C(=O)CC2C1(C3CCC4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)C)(C)C)C(=O)OC
4.5 lsomeric SMILES
CC(=O)O[C@@H]([C@@H]1[C@]2([C@H]3CC[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O[C@H]2CC(=O)C1(C)C)C5=COC=C5)C)C)C(=O)OC
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
