3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
0.9214 0.6360 1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -2.1231 -0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 -0.7862 0.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2961 1.0436 -0.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0187 2.0703 0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2558 -2.7313 3.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3429 -1.2380 -0.3994 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2813 -1.3810 0.9947 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8286 0.1892 -0.6630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5285 -0.6888 2.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6610 0.7173 0.5073 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7271 -1.5024 2.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 -3.4446 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 -1.2541 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 0.9239 -2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1343 2.4781 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 -4.3332 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 -1.0117 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2107 1.4284 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 3.9041 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -4.5077 -2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 -4.9847 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4542 0.1886 2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5658 -1.9864 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2701 0.5525 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 2.7732 -2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3643 4.1922 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 4.9418 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 -5.3337 -2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 -5.8105 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7915 0.4142 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 -1.7606 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5834 1.0213 -2.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 3.2420 -2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 -5.9850 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5159 -0.5603 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 5.5178 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 6.2675 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8373 2.3660 -2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 6.5553 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -1.5083 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 -2.4399 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4680 0.2214 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 -0.5457 2.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5771 0.1200 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -0.9591 3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4472 -1.7119 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3664 -3.8432 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 -3.4620 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -0.7244 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 -2.3260 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 1.5223 -2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -0.1009 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 2.3819 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0002 1.8387 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0324 -3.2297 3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 -4.0037 -3.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 -4.8551 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8995 0.9573 2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0984 -2.9239 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0845 -0.4973 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6477 3.4660 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8297 3.3926 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1702 4.7302 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -5.4691 -3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 -6.3172 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2681 1.3495 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4669 -2.5186 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4089 0.3388 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 4.2891 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3295 -6.6278 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5566 -0.3840 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3714 5.7421 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7207 7.0756 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8599 2.7306 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3199 7.5874 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 17 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 18 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 19 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 20 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 27 2 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 57 1 0 0 0 0
22 30 2 0 0 0 0
22 58 1 0 0 0 0
23 31 1 0 0 0 0
23 59 1 0 0 0 0
24 32 2 0 0 0 0
24 60 1 0 0 0 0
25 33 1 0 0 0 0
25 61 1 0 0 0 0
26 34 2 0 0 0 0
26 62 1 0 0 0 0
27 37 1 0 0 0 0
27 63 1 0 0 0 0
28 38 2 0 0 0 0
28 64 1 0 0 0 0
29 35 2 0 0 0 0
29 65 1 0 0 0 0
30 35 1 0 0 0 0
30 66 1 0 0 0 0
31 36 2 0 0 0 0
31 67 1 0 0 0 0
32 36 1 0 0 0 0
32 68 1 0 0 0 0
33 39 2 0 0 0 0
33 69 1 0 0 0 0
34 39 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
37 40 2 0 0 0 0
37 73 1 0 0 0 0
38 40 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methanol
4.2 InChl
InChI=1S/C34H36O6/c35-21-30-31(36-22-26-13-5-1-6-14-26)32(37-23-27-15-7-2-8-16-27)33(38-24-28-17-9-3-10-18-28)34(40-30)39-25-29-19-11-4-12-20-29/h1-20,30-35H,21-25H2/t30-,31-,32+,33-,34+/m1/s1
4.3 InChlKey
HYWPIYGUZWWMDH-RUOAZZEASA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2C(OC(C(C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)CO
4.5 lsomeric SMILES
C1=CC=C(C=C1)CO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)CO
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
