3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
2.7141 0.2882 -1.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6358 0.2035 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 3.0391 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2377 -0.7622 -0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4411 1.3589 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2028 -1.5888 0.3286 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3628 -3.7432 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8509 0.5474 1.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 2.6134 -1.5626 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8289 -1.3215 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 -2.6168 -1.2097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 -3.8782 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 1.3541 0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4448 1.5605 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8957 0.6623 -1.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5974 1.0369 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 2.4937 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8846 3.0058 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -0.5499 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3694 2.1959 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8117 -1.5508 0.6505 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0595 -2.3601 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3351 -0.0985 0.6782 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5487 -2.1546 -0.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8093 -0.0147 0.7207 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9092 -0.3824 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -1.8328 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1255 2.5459 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 1.5670 1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1021 1.6381 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4918 2.2669 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3460 1.2883 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6428 -1.4979 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 -2.8586 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9442 -2.9483 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1601 -2.7809 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 3.2526 -2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2508 0.0221 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 1.2334 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 1.2072 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 1.9358 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 0.4180 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 3.4291 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3863 2.6932 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5913 3.6538 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4606 3.4037 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 -0.5699 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7147 -2.0140 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -2.0655 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7252 0.4503 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 -2.5416 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 -0.4049 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 0.6345 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 -2.0011 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 3.0413 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4051 1.2947 2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 3.9643 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 0.8160 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -2.4590 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9558 -3.9389 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5563 -3.9422 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3240 -1.1676 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0528 -4.0180 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5159 0.0747 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -3.0687 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3802 -4.6783 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1120 4.2213 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 2.5965 -3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 3.4533 -3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2100 -0.0257 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5566 0.5596 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4320 0.5518 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 18 1 0 0 0 0
3 57 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 62 1 0 0 0 0
7 22 1 0 0 0 0
7 63 1 0 0 0 0
8 23 1 0 0 0 0
8 64 1 0 0 0 0
9 31 1 0 0 0 0
9 37 1 0 0 0 0
10 33 1 0 0 0 0
10 38 1 0 0 0 0
11 34 1 0 0 0 0
11 65 1 0 0 0 0
12 36 1 0 0 0 0
12 66 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 26 2 0 0 0 0
19 27 1 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 34 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 33 1 0 0 0 0
26 53 1 0 0 0 0
27 35 2 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 58 1 0 0 0 0
33 36 2 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 36 1 0 0 0 0
35 61 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1
4.3 InChlKey
SXGSYHDLSPXCMU-CTQTXEDXSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
7. 相关靶点
8. 相关疾病
