3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
-2.6368 -0.9451 -1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9400 -0.6655 1.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 -1.2509 1.4487 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2206 -0.7360 0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 1.2105 -0.2628 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7269 -0.2163 -0.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6102 0.7007 0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2547 -0.3178 -0.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6216 0.6002 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9493 -0.4227 -0.7456 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4484 2.0895 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 -0.1804 1.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0480 2.0409 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 0.5467 -0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3698 1.8870 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 -1.7730 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -1.4321 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -0.8969 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 1.1289 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 -1.9108 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 1.3744 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 -1.1579 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 0.9032 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 -0.5766 0.6547 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4216 1.4104 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -0.0009 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5601 0.1840 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4849 -0.1371 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5622 1.7825 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 3.1269 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 0.3289 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1955 2.5767 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 2.6064 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 2.8340 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 2.1066 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8886 1.2816 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -2.3401 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -2.2548 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7669 -1.2367 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5049 -2.4662 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6797 0.6744 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 2.2064 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 -2.9165 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 2.4453 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 1.0715 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4261 1.2665 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 -2.2317 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4715 -0.7344 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9021 1.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0193 1.2833 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5602 -1.1340 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6818 -0.3646 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 24 1 0 0 0 0
4 52 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7S,10R,11S,14R,15S,16S,19R)-10,14-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol
4.2 InChl
InChI=1S/C20H28O4/c1-18-7-5-12(21)9-11(18)3-4-14-13(18)6-8-19(2)16-15-10-22-17(16)24-20(14,19)23-15/h3,12-17,21H,4-10H2,1-2H3/t12-,13-,14+,15-,16-,17-,18-,19+,20+/m0/s1
4.3 InChlKey
KWEMAESKHBYHON-IJLBYXBLSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@]35O[C@@H]6[C@H]4[C@H](O5)OC6)C)O
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
