3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-3.3428 -1.0820 1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 -4.7224 -1.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1491 2.6010 1.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 4.5579 -1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1821 -1.5945 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1240 -0.9150 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 -1.0147 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 -1.2499 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 0.3454 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3743 -1.6504 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 -2.8465 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 -0.5276 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 1.4585 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6255 -3.5005 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6059 -2.9026 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 0.7141 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 -1.1192 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6655 1.5437 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 2.4151 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 1.3814 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3486 2.5852 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0021 3.4567 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6797 -0.4521 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0171 3.5418 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9055 0.7982 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 -1.8213 1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 -1.2227 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 0.1689 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 -2.3332 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8614 -1.0153 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 0.6111 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2328 0.2750 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 -3.3215 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 -3.4590 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 1.1719 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3091 -2.0915 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 0.8226 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 2.3626 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3510 2.6415 -2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5207 4.1989 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4403 -0.9059 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8470 1.3075 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7386 -5.0295 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3741 -2.7655 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0776 -1.9626 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2054 -1.2203 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0305 2.9154 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5886 4.4609 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 43 1 0 0 0 0
3 20 1 0 0 0 0
3 47 1 0 0 0 0
4 24 1 0 0 0 0
4 48 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 2 0 0 0 0
11 14 2 0 0 0 0
11 33 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 23 2 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol
4.2 InChl
InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3
4.3 InChlKey
GSRRYHALFWAEMW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)O
4.5 lsomeric SMILES
-
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 |
| 杜鹃兰 |
Appendiculate Cremastra |
Cremastra appendiculata |
7. 相关靶点
8. 相关疾病
