3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-0.8291 2.0779 -0.8307 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 2.0778 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7409 1.2489 1.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 1.2489 -1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 0.7343 -0.3679 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6645 0.7342 0.3684 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8373 0.3593 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 0.3592 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 2.8981 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2417 0.5778 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -1.0987 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 0.5775 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 -1.0988 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 3.7765 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 3.7762 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3292 0.3656 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 -2.1013 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 0.3652 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8237 -2.1014 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3288 0.9732 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4196 -1.3178 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 0.9727 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 -1.3177 -2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5983 0.5632 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 -3.4196 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5985 0.5625 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6860 -3.4197 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5980 1.1708 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 -2.6362 2.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 1.1703 1.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 -2.6360 -2.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 0.9659 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 -3.6870 1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7331 0.9651 1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4148 -3.6870 -1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6611 0.0849 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 0.0848 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 3.9367 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4139 4.7618 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 3.3872 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 3.3874 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8684 3.9351 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 4.7620 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4855 1.8728 1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 1.8725 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 0.0567 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0311 -1.9090 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2393 0.0564 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 -1.9092 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4953 1.0946 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3055 -0.5285 3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 1.0940 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -0.5283 -3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4819 0.4039 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7890 -4.2378 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4820 0.4032 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 -4.2379 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 1.4719 -2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0697 -2.8451 3.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7051 1.4712 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -2.8447 -3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7210 1.1170 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 -4.7135 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7215 1.1162 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 -4.7134 -2.2016 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 44 1 0 0 0 0
4 8 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 37 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 20 1 0 0 0 0
11 17 2 0 0 0 0
11 21 1 0 0 0 0
12 18 2 0 0 0 0
12 22 1 0 0 0 0
13 19 2 0 0 0 0
13 23 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
17 25 1 0 0 0 0
17 47 1 0 0 0 0
18 26 1 0 0 0 0
18 48 1 0 0 0 0
19 27 1 0 0 0 0
19 49 1 0 0 0 0
20 28 2 0 0 0 0
20 50 1 0 0 0 0
21 29 2 0 0 0 0
21 51 1 0 0 0 0
22 30 2 0 0 0 0
22 52 1 0 0 0 0
23 31 2 0 0 0 0
23 53 1 0 0 0 0
24 32 2 0 0 0 0
24 54 1 0 0 0 0
25 33 2 0 0 0 0
25 55 1 0 0 0 0
26 34 2 0 0 0 0
26 56 1 0 0 0 0
27 35 2 0 0 0 0
27 57 1 0 0 0 0
28 32 1 0 0 0 0
28 58 1 0 0 0 0
29 33 1 0 0 0 0
29 59 1 0 0 0 0
30 34 1 0 0 0 0
30 60 1 0 0 0 0
31 35 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
4.2 InChl
InChI=1S/C31H30O4/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28,32-33H,1-2H3/t27-,28-/m0/s1
4.3 InChlKey
OWVIRVJQDVCGQX-NSOVKSMOSA-N
4.4 Canonical SMILES
CC1(OC(C(O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C
4.5 lsomeric SMILES
CC1(O[C@@H]([C@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(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
