3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.5094 -0.3220 -1.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 0.5197 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -3.6199 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8491 0.1603 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 -0.0684 -1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6157 2.8088 0.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2638 1.8024 0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 -0.7485 0.2123 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8522 -1.5233 0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5390 -0.9237 -1.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7620 -0.4908 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 -1.4072 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 -3.0362 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 0.0721 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 -0.5537 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7543 -0.3401 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5155 1.4030 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7640 -0.7077 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 0.3784 1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7590 0.5757 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 2.3187 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 1.9052 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9119 0.0839 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2349 1.1699 1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 1.0227 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8920 -1.2147 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 0.7352 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 -1.3510 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 -1.6901 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 0.4165 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2523 -1.3412 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 -2.3920 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 -1.5840 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 -3.4899 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 -3.2859 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2874 1.0792 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 -1.3865 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 1.7620 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 -3.4423 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 -1.4435 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 0.5008 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4230 3.3531 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4127 1.8993 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3141 2.3509 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8027 1.5420 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0740 -1.4728 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9302 -1.8723 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8250 -1.3678 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3887 0.5240 -3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 1.7995 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 0.4872 -2.8376 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 8 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 44 1 0 0 0 0
7 25 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
4.2 InChl
InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1
4.3 InChlKey
BVHIKUCXNBQDEM-JSNMRZPZSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)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
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 |
| 白坚木 |
Campus-belu Aspidosperma |
Aspidosperma campus - belus |
| 黑白简木 |
Black White Quebracho |
Aspidosperma nigricans |
7. 相关靶点
8. 相关疾病
