3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
3.3085 -1.2805 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1661 -0.1198 0.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 -0.0805 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6527 2.7551 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -0.2535 0.7318 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0077 0.5520 1.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7274 -1.2968 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9716 0.7101 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 1.8556 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 1.9170 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 0.2872 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1011 -2.5153 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 -1.3404 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5803 -0.0475 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 -0.9631 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0518 1.4219 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 -0.6265 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6601 -1.2647 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 1.7652 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 -2.0075 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6201 -1.4880 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1928 2.4051 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5822 0.2318 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3193 -2.0913 1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7617 3.0919 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -2.5304 -2.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -2.3146 3.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6180 3.7317 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5961 -0.2909 -3.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 -2.6163 2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9026 4.0752 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 -1.6721 -3.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 -0.6926 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0261 0.7368 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 2.7672 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 -0.5692 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 1.1369 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 -2.4722 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1816 -2.5644 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 -3.4423 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1125 -0.4576 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 -2.2206 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4843 -1.3390 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2207 -0.9107 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0204 1.0389 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 -2.7088 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 -1.2789 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2072 2.1924 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 1.3132 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 -2.3342 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7588 3.3609 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 -3.6059 -2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 -2.7229 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9540 4.4959 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 0.3768 -4.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1415 -3.2614 3.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 5.1080 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -2.0791 -4.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 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 44 1 0 0 0 0
19 25 1 0 0 0 0
19 45 1 0 0 0 0
20 26 1 0 0 0 0
20 46 1 0 0 0 0
21 27 2 0 0 0 0
21 47 1 0 0 0 0
22 28 2 0 0 0 0
22 48 1 0 0 0 0
23 29 2 0 0 0 0
23 49 1 0 0 0 0
24 30 2 0 0 0 0
24 50 1 0 0 0 0
25 31 2 0 0 0 0
25 51 1 0 0 0 0
26 32 2 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
28 54 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
4.2 InChl
InChI=1S/C28H26O4/c1-27(2)31-25-20(18-24(29)26(25)32-27)19-30-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,25-26H,19H2,1-2H3/t25-,26+/m1/s1
4.3 InChlKey
ZOTQCHXKLQHNIE-FTJBHMTQSA-N
4.4 Canonical SMILES
CC1(OC2C(O1)C(=O)C=C2COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C
4.5 lsomeric SMILES
CC1(O[C@H]2[C@@H](O1)C(=O)C=C2COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)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
