3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
2.2103 -0.6176 -2.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 -2.1865 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 2.4595 -0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -3.4216 1.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9365 0.1214 -0.3746 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6218 0.3124 -0.6561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3970 1.0661 0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5207 1.5250 0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6744 2.3053 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 1.6527 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 2.0743 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 0.1241 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -0.9842 -1.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6404 -0.3085 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 -0.7214 0.9277 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2557 -1.6790 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 1.4492 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1805 -0.9879 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6786 1.1173 -1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1668 -0.2573 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7355 0.3451 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 0.9572 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 3.1492 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0404 0.3862 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2527 -3.3473 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 -4.5338 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 1.0003 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2287 2.2041 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7513 3.1166 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1673 2.6869 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9136 1.3982 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2283 3.0335 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -0.4927 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 0.6970 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 -1.7201 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -1.3148 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 0.3595 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 -1.2732 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -2.2671 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6691 -2.3911 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2455 -1.1244 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7617 -0.7702 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 1.8171 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7742 1.0879 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5660 -0.5068 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5519 -1.0247 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8801 -0.1155 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 1.1265 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7589 1.3475 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 3.2746 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2614 3.5804 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 3.7472 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 0.2465 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6860 -0.4428 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4940 1.2396 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 -4.6458 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 -4.4115 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 -5.4358 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 53 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 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 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4R,9S,10S,11S,13S)-11-hydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
4.2 InChl
InChI=1S/C22H32O4/c1-13-15-10-16(24)18-21(11-15,19(13)25)9-6-17-20(3,4)7-5-8-22(17,18)12-26-14(2)23/h15-18,24H,1,5-12H2,2-4H3/t15-,16+,17-,18-,21-,22+/m1/s1
4.3 InChlKey
STKATYQLPUCIPH-IZULFBDQSA-N
4.4 Canonical SMILES
CC(=O)OC[C@@]12CCCC([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)(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
