3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
0.7924 -2.7393 -1.1348 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 -1.7122 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 1.4408 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 1.5483 2.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 0.7627 -1.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 -4.4832 0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 0.7267 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 -3.5378 -1.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 1.0003 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8796 0.6197 -0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0591 0.7603 0.9664 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7561 -0.8668 -0.8409 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4383 0.4312 0.7712 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4133 2.0337 1.8243 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3499 0.9941 -0.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6756 -0.9434 0.1160 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7166 -1.3029 -1.0170 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2940 3.0592 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 2.4578 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3879 1.4978 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 2.7513 2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5510 -2.1757 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 -3.2934 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6961 -2.3577 2.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4105 1.2778 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 -3.0436 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5451 1.0603 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 1.8978 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4355 -3.8406 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 1.4819 -2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9516 1.1310 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 3.3640 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4070 -0.0734 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 -0.9906 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 0.4377 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6874 0.3474 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6850 -1.0101 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1050 -0.8908 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 3.6268 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 3.8051 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 3.0956 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3677 2.5425 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 2.5539 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 1.1910 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 1.4293 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3568 2.0789 3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 3.1918 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4396 3.5611 3.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 1.1586 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5597 -3.3309 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 -1.5378 2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 1.8234 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4725 -3.8812 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8332 -3.3951 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 -4.8677 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 2.3737 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1472 0.6656 -2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2454 1.7217 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8573 1.1831 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6943 0.0729 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 1.5370 -3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 3.9160 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0139 3.4725 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 3.8382 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 49 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 23 2 0 0 0 0
7 25 2 0 0 0 0
8 26 2 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 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
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,4aS,5R,8R,8aR,9S,9aR)-8,9-diacetyloxy-5-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C23H32O9/c1-10(2)20(26)31-16-15-11(3)21(27)32-17(15)19(30-13(5)25)23(7)14(29-12(4)24)8-9-22(6,28)18(16)23/h10,14-19,28H,3,8-9H2,1-2,4-7H3/t14-,15-,16-,17-,18+,19-,22-,23+/m1/s1
4.3 InChlKey
KVHFFLLKCQPXDW-ZVSMCMQZSA-N
4.4 Canonical SMILES
CC(C)C(=O)OC1C2C(C(C3(C1C(CCC3OC(=O)C)(C)O)C)OC(=O)C)OC(=O)C2=C
4.5 lsomeric SMILES
CC(C)C(=O)O[C@@H]1[C@@H]2[C@H]([C@H]([C@@]3([C@@H]1[C@](CC[C@H]3OC(=O)C)(C)O)C)OC(=O)C)OC(=O)C2=C
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
