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
-4.8506 0.1247 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 -1.1747 -0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 2.8221 -0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 0.3217 -0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0879 0.7640 -1.2157 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7213 0.1049 -1.1327 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8516 2.2429 -0.9079 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9640 1.0304 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 -1.1697 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5960 2.2058 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 0.6434 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0928 -2.1997 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 -1.4966 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 -0.0533 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4308 -0.3667 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 1.1937 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 -1.2718 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7555 -0.6281 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 2.1787 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1632 -1.4866 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 -0.3669 -2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 1.2483 2.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 -2.0732 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5684 -0.9110 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0895 3.3044 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9437 -2.5870 2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6709 -0.6501 -3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 2.3741 2.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0095 -3.1734 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 -0.9222 -3.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8633 3.4022 2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 -3.4303 2.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5956 0.6034 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2190 0.0153 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 2.8143 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 3.0443 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 -0.1165 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 1.5439 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 -2.2114 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6669 -3.2037 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 -1.9651 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6120 -0.7486 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7392 -2.4699 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2085 -1.4910 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6830 3.7372 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 -0.6205 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8181 2.1549 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 -0.9066 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 -0.1722 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1721 0.5479 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 -1.9476 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6239 -1.1218 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5952 4.1094 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6293 -2.7986 3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2489 -0.6609 -4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 2.4628 3.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 -3.8398 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 -1.1428 -4.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1943 4.2822 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -4.2915 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 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 8 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 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
(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
4.2 InChl
InChI=1S/C28H28O4/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/h3-18,24-26,29H,19H2,1-2H3/t24-,25+,26-/m0/s1
4.3 InChlKey
HZWCKFPVWSCREB-NXCFDTQHSA-N
4.4 Canonical SMILES
CC1(OC2C(C=C(C2O1)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O)C
4.5 lsomeric SMILES
CC1(O[C@H]2[C@H](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
