3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-2.5325 0.5469 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 0.1019 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 -2.5824 1.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 -0.3030 0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6619 -0.5723 1.1631 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8027 -1.7679 0.7129 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1095 -1.0143 1.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8490 1.0868 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7581 -2.5389 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0189 -2.1169 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 -1.3865 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0548 1.4903 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0052 2.2852 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 0.1080 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 1.5594 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 0.0325 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 -0.8543 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 2.3192 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 1.0938 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6926 -0.7403 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 2.1099 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 -1.0970 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 -1.8374 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7573 3.6297 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 1.0254 -3.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 -1.6093 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 3.4202 1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 -1.1656 -3.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1409 -2.7064 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 4.1802 1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 -0.1044 -4.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4250 -2.5923 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 -0.2465 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 -1.3765 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 -3.3602 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8703 -2.5501 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8817 -1.0973 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1199 -2.2709 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 0.6213 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 2.2344 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0614 1.8880 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8682 1.9844 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0058 2.7228 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 3.0546 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 -2.7791 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1989 1.9425 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0262 1.9765 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 -0.0160 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1355 1.5602 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8564 -1.9586 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1709 -1.9410 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5595 4.2249 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 1.8481 -3.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6986 -1.5262 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 3.8491 2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 -2.0473 -4.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 -3.4647 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 5.2011 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 -0.1592 -5.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 -3.2685 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 45 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
20 48 1 0 0 0 0
21 27 2 0 0 0 0
21 49 1 0 0 0 0
22 28 2 0 0 0 0
22 50 1 0 0 0 0
23 29 2 0 0 0 0
23 51 1 0 0 0 0
24 30 2 0 0 0 0
24 52 1 0 0 0 0
25 31 2 0 0 0 0
25 53 1 0 0 0 0
26 32 2 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
4.2 InChl
InChI=1S/C28H28O4/c1-26(2)31-24-18-19-27(29,25(24)32-26)20-30-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24-25,29H,20H2,1-2H3/t24-,25-,27+/m0/s1
4.3 InChlKey
XXSFZALOTUAUOH-OHSXHVKISA-N
4.4 Canonical SMILES
CC1(OC2C=CC(C2O1)(COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O)C
4.5 lsomeric SMILES
CC1(O[C@H]2C=C[C@]([C@H]2O1)(COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O)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
