3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 79 0 1 0 0 0 0 0999 V2000
2.8988 -1.9768 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8745 0.8989 0.1293 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9920 0.9787 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4002 -1.5041 1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 4.1542 0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 1.2761 -0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 2.2127 1.9999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2656 -2.6559 2.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 -0.6346 1.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6511 0.8464 -2.2424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 1.6565 0.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5002 1.8141 -1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 -1.4006 0.9059 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0217 -0.0970 0.7122 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4680 -1.9402 -0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2297 -0.2276 -0.1887 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0273 -1.2261 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0142 -3.3427 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 -1.4000 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 -1.5676 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 -3.7173 -1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6462 -2.7594 -2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 -2.5561 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -2.3914 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9989 2.9929 0.1590 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0822 2.0112 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 -0.8405 3.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 2.4461 -0.0231 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2409 -5.1727 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6809 -1.4922 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 1.3977 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 2.6840 -0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3686 3.4154 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 2.4537 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 2.1324 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6697 1.7234 -1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5029 3.7959 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7327 -2.8926 3.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 1.0831 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 -0.1777 -2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1915 -2.1602 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 0.2165 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 -1.2691 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8675 -0.2732 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 -4.1211 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 -1.7867 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5858 -3.1348 -3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6825 -3.4300 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -1.7122 -2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 -3.1678 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 -0.6036 3.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 -0.7533 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0092 3.2404 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2968 -5.3525 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 -5.8244 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 -5.4785 -2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 3.2221 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3470 3.3087 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 4.2011 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 2.5770 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 3.8313 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2386 3.0226 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 1.3651 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 1.7415 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 4.8265 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2971 0.7085 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7084 1.6068 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6712 2.2648 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 4.3083 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5239 3.6487 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5409 4.4557 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 0.7743 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 -3.8563 3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3660 -2.1118 4.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -2.9362 3.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7809 -1.0181 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 -0.3581 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8995 -0.0688 -3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 65 1 0 0 0 0
6 28 1 0 0 0 0
6 39 1 0 0 0 0
7 26 2 0 0 0 0
8 30 1 0 0 0 0
8 38 1 0 0 0 0
9 30 2 0 0 0 0
10 31 2 0 0 0 0
11 34 1 0 0 0 0
11 72 1 0 0 0 0
12 39 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 27 2 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 24 2 0 0 0 0
19 30 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 33 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 35 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 66 1 0 0 0 0
36 67 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 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
39 40 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3aR,4R,5R,6E,10Z,11aS)-4-[(2S,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-5-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
4.2 InChl
InChI=1S/C28H38O12/c1-14-10-9-11-18(25(32)36-8)22(39-20(30)13-27(5,6)34)23(21-15(2)24(31)38-19(21)12-14)40-26(33)28(7,35)16(3)37-17(4)29/h11-12,16,19,21-23,34-35H,2,9-10,13H2,1,3-8H3/b14-12-,18-11+/t16-,19+,21-,22-,23-,28+/m1/s1
4.3 InChlKey
OOBGGZKARNTUOS-DWKITCFTSA-N
4.4 Canonical SMILES
C/C/1=C/[C@H]2[C@H]([C@H]([C@@H](/C(=C\CC1)/C(=O)OC)OC(=O)CC(C)(C)O)OC(=O)[C@](C)([C@@H](C)OC(=O)C)O)C(=C)C(=O)O2
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
