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
-3.8645 -0.6305 -1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9370 1.4891 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 -0.2157 -0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4795 -2.0990 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5474 -0.2882 -0.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7933 -1.5293 -0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7871 0.7818 0.4645 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6081 0.5912 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 -1.1649 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 0.1411 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7401 -2.5298 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9969 0.2741 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 1.2564 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 0.2955 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 1.1619 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 0.7809 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 -1.1527 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2300 -3.7759 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3749 0.6738 2.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2558 1.8245 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 2.1270 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -1.2367 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 1.4216 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4916 0.0122 2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0487 -2.2369 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7143 2.7470 -1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7905 2.7045 2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 -2.4050 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 2.3439 -3.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 0.5895 3.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8091 -3.4051 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 3.0067 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9529 1.9358 3.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 -3.4891 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 0.1727 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 1.4855 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -2.0949 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5133 -0.7323 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 -2.1894 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5889 1.1853 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5346 -0.4096 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9306 -0.2164 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1664 0.5919 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2627 2.1933 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7002 1.5046 -2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 -0.3734 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -2.7973 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 -4.4004 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 -4.2004 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 1.3871 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 0.2991 3.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 1.6400 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 2.7506 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 -0.3950 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 0.9279 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 -1.0570 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -2.1901 -1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 3.2634 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5085 3.7503 2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0937 -2.4648 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 2.5453 -4.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 -0.0135 4.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5599 -4.2441 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 3.7246 -3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7988 2.3833 4.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -4.3961 0.0568 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
(2R)-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-HPUNYJORSA-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
