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
-4.3155 -0.9125 0.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 0.9598 -0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 -1.1074 1.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4116 0.0532 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -0.4204 -0.0606 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9636 -0.2026 0.7792 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6903 0.9677 -0.4821 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4837 -0.2385 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1566 1.2028 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1018 1.8464 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6853 -0.3188 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3589 0.1258 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2291 -1.1484 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 -0.0306 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0895 -1.5100 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 0.5061 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 0.8924 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 -1.9022 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 1.8797 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8853 1.1497 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 -2.4536 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 -0.3829 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 1.4683 2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 -3.2380 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 2.3643 -2.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 1.9831 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7509 -3.7894 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 0.1016 -3.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0800 2.3016 2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8924 -4.1816 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7751 1.4753 -3.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3548 2.5590 2.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 -1.1044 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 1.2693 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 1.6533 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3843 2.8765 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8575 0.3706 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 -1.3450 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 0.7776 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6560 -0.7648 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2557 0.6692 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5987 -1.3955 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1286 -0.6605 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5094 -2.0934 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1366 -0.8636 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 -1.2083 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5370 2.6048 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2208 0.7552 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 -2.2036 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0018 -1.4582 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2310 1.2946 2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5166 -3.5453 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 3.4340 -3.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 2.1914 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1818 -4.5227 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -0.5897 -4.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 2.7495 3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 -5.2216 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 1.8526 -4.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0331 3.2093 2.7813 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,4S,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-KLJDGLGGSA-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
