3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 72 0 1 0 0 0 0 0999 V2000
1.5062 -2.0938 1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5195 0.7181 -1.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 -1.5447 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4324 1.6935 1.2516 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1163 -3.4614 0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -3.7242 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6358 2.0254 -1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1793 3.7194 0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6572 -0.3072 -1.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9721 3.6343 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 -1.2925 0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6343 -1.0600 0.8865 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1432 0.1568 0.0297 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6951 0.3479 -0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7215 -0.0894 -0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5827 -2.6275 0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2187 -0.9893 -0.5739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3340 1.4474 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 1.2165 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 1.2586 -1.1353 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5279 -2.3212 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0140 -2.1485 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 -0.3253 0.4647 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5943 -0.6794 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 -0.7920 2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 0.8247 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 -0.0067 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9882 -2.6878 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 2.6977 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 0.7720 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8495 -1.4703 -2.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7746 -0.9033 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 2.7670 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 0.8332 -1.1870 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4943 1.8040 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4437 2.6080 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 -0.1139 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9844 -3.4878 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 -1.2361 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7546 2.0475 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 2.0723 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 2.0911 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2948 1.2117 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5850 1.2256 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3693 -3.0712 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5510 -2.0369 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 -0.4610 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2948 -1.6038 2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 0.1316 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 -0.7495 2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 -0.0153 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5469 1.3735 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -0.2518 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 1.0002 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 -0.7088 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8486 3.2673 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 3.1752 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8627 -2.5493 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 -1.1823 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -1.2544 -3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6626 -0.3756 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7015 -0.5253 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 -1.9663 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 0.9609 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1530 2.0334 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7532 -0.3909 -2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 21 2 0 0 0 0
6 28 2 0 0 0 0
7 34 1 0 0 0 0
7 36 1 0 0 0 0
8 33 2 0 0 0 0
9 34 1 0 0 0 0
9 66 1 0 0 0 0
10 36 2 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 29 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 30 1 0 0 0 0
23 47 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 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
29 33 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 34 1 0 0 0 0
30 35 2 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-hydroxy-5-oxo-2H-furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
4.2 InChl
InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3/t12-,13-,15-,18-,19+,20?,23-,24-,25+,26+/m0/s1
4.3 InChlKey
RTPPVNISJHFPFX-PEVOZZQFSA-N
4.4 Canonical SMILES
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CC(=O)OC7O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(=O)OC5O)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)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
