3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
4.1053 1.1940 1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 -0.0206 -0.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 0.4347 0.8371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8433 0.5154 2.2131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0917 0.7744 0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3389 0.8983 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 -0.3827 -0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7059 0.0663 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 0.4525 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6428 0.0482 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2990 0.2695 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9185 2.1840 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6716 -1.4670 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 0.8346 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8961 0.5569 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6182 -1.7357 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 -1.9991 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 2.1333 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 0.4590 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 -2.2129 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0591 0.1770 -2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 1.0644 2.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 -2.8116 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 -3.3834 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 2.8274 -2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 0.9020 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9549 -3.5972 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 0.8711 -3.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 1.5072 2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 -4.1823 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 2.1962 -3.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0069 1.4261 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 1.6216 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -0.4185 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7720 -1.0026 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 0.6391 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8716 -0.6396 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 0.9521 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2424 -0.0138 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0854 2.9329 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2285 2.6249 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8609 1.9936 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 -1.8512 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9403 -1.4268 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 2.6680 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 0.0585 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 -1.8005 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 -0.8064 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 1.1411 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 -2.7624 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -3.7650 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 -3.8412 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2389 3.8621 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2405 0.8398 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4315 -4.2209 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 0.3891 -4.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 1.9134 3.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 -5.2607 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 2.7391 -4.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8443 1.7706 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
10 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
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
14 21 1 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 23 2 0 0 0 0
16 43 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
19 26 1 0 0 0 0
19 46 1 0 0 0 0
20 27 2 0 0 0 0
20 47 1 0 0 0 0
21 28 2 0 0 0 0
21 48 1 0 0 0 0
22 29 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 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
1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
4.2 InChl
InChI=1S/C28H28O4/c1-4-25-26(32-27(2,3)31-25)24(29)20-30-28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h4-19,25-26H,1,20H2,2-3H3/t25-,26+/m0/s1
4.3 InChlKey
YOYUDDUZWMEVTR-IZZNHLLZSA-N
4.4 Canonical SMILES
CC1(OC(C(O1)C(=O)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C)C
4.5 lsomeric SMILES
CC1(O[C@H]([C@H](O1)C(=O)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C=C)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
