3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 70 0 1 0 0 0 0 0999 V2000
-1.7836 1.2506 2.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 1.3359 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4123 -0.8127 -1.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4495 -2.3131 -0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -2.0750 1.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 3.1551 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8348 3.2640 -1.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0082 3.5222 0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4628 -2.9014 -0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5522 -4.1824 1.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 1.0797 0.7574 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3432 1.1281 0.7397 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9482 -0.0057 -0.0515 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9128 -0.2306 0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0315 2.3006 1.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4667 -0.3041 0.1779 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3296 -1.3994 0.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1392 -1.3937 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4774 0.0058 0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0311 0.9834 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 2.2106 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0516 -1.2745 -0.8559 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8643 1.5215 2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 0.3639 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 2.4397 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 -0.6878 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3555 0.6355 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 2.1299 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 -2.7400 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -1.0094 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 1.1924 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 0.9732 -2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2576 -3.0508 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0557 -0.8226 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6350 -2.2825 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7140 -2.0062 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6691 -0.2714 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 3.2350 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9038 -1.8399 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 -2.3524 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1629 -1.3115 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5651 -0.2265 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 -1.1885 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 0.7389 2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 1.7582 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 2.4389 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 0.5101 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2947 -0.4036 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 1.3063 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 -0.4964 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 -0.1293 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 -3.2350 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 -3.2165 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 -3.1924 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 2.2854 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5977 0.9118 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5040 0.7919 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 2.0499 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 0.4824 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 0.6115 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1256 3.9292 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0809 0.0567 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 -2.8726 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3656 -2.3528 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 54 1 0 0 0 0
5 26 1 0 0 0 0
5 33 1 0 0 0 0
6 21 2 0 0 0 0
7 28 1 0 0 0 0
7 61 1 0 0 0 0
8 25 2 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 33 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 25 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 30 1 0 0 0 0
19 42 1 0 0 0 0
20 27 1 0 0 0 0
20 28 2 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
29 33 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 34 1 0 0 0 0
30 35 2 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7S,13R,14R,16S,19S,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione
4.2 InChl
InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12-,13-,14-,19-,20+,23-,24-,25-,26-/m0/s1
4.3 InChlKey
GVZAWWJSPGIYFX-MLAPLXGTSA-N
4.4 Canonical SMILES
CC1(C2=C(C(=O)C3(C(C24COC(=O)CC4O1)CC(C5(C36C(O6)C(=O)OC5C7=COC=C7)C)O)C)O)C
4.5 lsomeric SMILES
C[C@@]12[C@H](C[C@@H]([C@@]3([C@]14[C@H](O4)C(=O)O[C@H]3C5=COC=C5)C)O)[C@@]67COC(=O)C[C@@H]6OC(C7=C(C2=O)O)(C)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
