3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
2.5729 -0.0154 1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 -1.2713 -0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 2.3464 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4146 -3.2168 0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2642 2.1506 -0.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2948 0.9687 -0.3989 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5524 1.8670 0.9618 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2396 0.2845 0.9752 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7808 0.9177 0.8199 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5141 1.2518 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 1.1602 -0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6012 1.1516 -0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6138 2.1961 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 -0.0269 0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6700 1.1045 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 0.1731 -0.5850 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8945 3.5574 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6963 1.0824 2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8450 0.0337 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 -0.1295 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 1.1865 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4601 -1.2003 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 -1.4328 0.8271 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3342 -2.1292 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9688 0.3110 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 0.8835 -1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6564 -1.0701 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -2.2177 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 -2.4031 0.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6333 -1.7445 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -3.4896 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -2.2794 -1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 0.2226 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 2.8144 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -0.6654 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 -0.1233 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 2.0153 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 0.7424 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 2.1766 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 3.1603 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 2.1454 -2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 1.2479 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 0.1273 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1161 4.3300 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5288 3.7880 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4767 3.6818 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 0.7374 2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 2.1374 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 0.6512 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4608 0.4047 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 1.2566 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8234 0.2968 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7464 2.0682 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7164 -1.6916 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 -1.6396 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1150 -1.0719 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4614 0.0588 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 1.8343 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7860 0.2894 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4687 1.1006 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 2.4600 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5055 -0.6276 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0315 -1.2568 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2346 -3.1844 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3701 -1.9189 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5526 -2.9236 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 -1.4177 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0981 -1.2305 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8018 -2.8187 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 -3.9356 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6235 -4.1858 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1862 -3.3882 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3925 -2.6575 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4372 -1.3138 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 -2.9687 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1395 -4.0617 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 11 1 0 0 0 0
3 61 1 0 0 0 0
4 29 1 0 0 0 0
4 76 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 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 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 25 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 25 2 0 0 0 0
20 27 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
23 54 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3'S,4S,6S,7R,8R,9S,13R,16S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,5'-oxolane]-7,16-diol
4.2 InChl
InChI=1S/C28H44O4/c1-16-15-28(32-24(16,2)3)27(6,30)23-22(31-28)14-21-19-8-7-17-13-18(29)9-11-25(17,4)20(19)10-12-26(21,23)5/h7,16,18-23,29-30H,8-15H2,1-6H3/t16-,18-,19?,20?,21?,22-,23-,25-,26-,27+,28-/m0/s1
4.3 InChlKey
ODXLMGUHUFYBLH-MTCQZAJBSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@]2([C@]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)(C)O)OC1(C)C
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
