3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-3.1503 0.9500 0.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2846 0.0412 0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 -0.7676 -0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 -1.1520 -1.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 -0.3711 0.5786 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7638 -1.0357 0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3394 -1.0303 0.2809 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5387 1.2570 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5145 -0.1692 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 0.0465 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5834 -2.4108 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7060 2.1114 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 1.9960 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4889 -1.6437 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6394 0.6048 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 1.1392 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0026 -0.9178 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5601 -3.5842 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8453 -2.9154 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 -0.1584 2.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 2.1405 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 -0.4665 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 1.8725 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8326 1.1242 -2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 -2.2401 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8940 0.3462 3.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 3.1271 -2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 -1.3373 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 2.3772 2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 2.1106 -3.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 -3.1109 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 1.6140 3.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 3.1121 -3.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1715 -2.6595 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8954 -0.2584 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 -1.7748 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4851 -0.1181 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6953 0.8246 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 -2.4359 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7581 2.3634 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 3.0343 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3579 1.5727 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1182 2.2171 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 2.9295 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9143 1.3880 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3657 -1.0034 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -1.4946 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 -4.5061 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -3.6609 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 -3.2912 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0183 -3.6007 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4437 -1.1606 2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 2.2102 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 0.5407 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7457 2.5000 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0868 0.3458 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8197 -2.6396 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 -0.2506 4.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5249 3.9119 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3766 -0.9888 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 3.3622 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 2.0931 -3.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 -4.1403 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2294 2.0058 4.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8050 3.8798 -3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0155 -3.3381 -0.4839 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 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 47 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 18 2 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 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 19 2 0 0 0 0
14 46 1 0 0 0 0
15 20 2 0 0 0 0
15 23 1 0 0 0 0
16 21 2 0 0 0 0
16 24 1 0 0 0 0
17 22 2 0 0 0 0
17 25 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 29 2 0 0 0 0
23 55 1 0 0 0 0
24 30 2 0 0 0 0
24 56 1 0 0 0 0
25 31 2 0 0 0 0
25 57 1 0 0 0 0
26 32 2 0 0 0 0
26 58 1 0 0 0 0
27 33 2 0 0 0 0
27 59 1 0 0 0 0
28 34 2 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 61 1 0 0 0 0
30 33 1 0 0 0 0
30 62 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-1-trityloxybut-3-en-2-ol
4.2 InChl
InChI=1S/C30H32O4/c1-5-26-27(34-28(3,4)33-26)29(31,6-2)22-32-30(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h5-21,26-27,31H,1-2,22H2,3-4H3/t26-,27-,29-/m0/s1
4.3 InChlKey
WMTZPCWRLXZVGY-YCVJPRETSA-N
4.4 Canonical SMILES
CC1(OC(C(O1)C(COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C=C)O)C=C)C
4.5 lsomeric SMILES
CC1(O[C@H]([C@H](O1)[C@@](COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(C=C)O)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
