3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
-3.0731 -0.9569 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8097 0.1463 1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8138 0.1138 0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2315 -2.9061 1.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5977 1.5546 0.2647 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1314 0.4860 -0.7516 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3851 0.5249 -1.0564 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0155 1.0574 0.6625 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2657 0.5298 0.2163 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9276 -0.4758 0.5919 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8178 0.5615 -0.0892 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6503 -0.8376 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 1.5432 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 1.6461 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1961 1.3663 -0.2706 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2037 -0.5023 -1.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7869 -0.6231 -1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0524 0.0953 -0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2522 -0.5245 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5982 2.9619 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5804 0.2701 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 -1.8897 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2533 1.9526 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8427 -0.5836 1.1043 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9338 2.6536 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9866 -0.1019 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5414 -1.9338 0.4399 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8782 -1.3275 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5877 -1.0258 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6002 -1.2576 0.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4219 -2.5173 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 0.6452 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 1.4630 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2606 1.3707 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 -0.4204 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -0.9293 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -1.5791 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0690 -1.2676 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1653 0.6279 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 2.3706 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 2.6331 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3734 1.5948 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 1.4385 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1868 -0.2455 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1744 -0.5941 -2.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 -1.5938 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 -1.3585 -3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 0.3872 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 3.6977 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 3.2890 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2036 3.0109 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 -0.2578 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 1.2180 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -2.1885 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 -2.6501 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 2.2525 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3135 1.9576 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 2.7348 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2777 -0.7396 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2554 2.6609 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3005 3.5310 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 2.7827 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4096 -0.2227 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6348 0.7743 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4331 -2.2894 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6057 -1.3825 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2675 -2.2375 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9204 -1.8864 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 -0.8784 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2812 -0.3965 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6232 -0.4249 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0840 -3.7542 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7849 -3.4075 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1607 -2.6637 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9610 -2.4458 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 24 1 0 0 0 0
3 71 1 0 0 0 0
4 27 1 0 0 0 0
4 72 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 23 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 26 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 70 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,5'R,6R,7S,8R,9S,12S,13S,15S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
4.2 InChl
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
4.3 InChlKey
FWCXELAAYFYCSR-FGUQQMQKSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)O)O)C)C)C)OC1
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
