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
-3.4373 1.4580 -1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 4.7792 0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 -0.7207 1.4974 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7910 -3.8550 1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 1.3255 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 0.3818 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 0.9300 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 0.6515 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 -0.4749 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 2.6190 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 1.8278 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 -0.3325 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2700 -1.3687 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 3.5170 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 3.1213 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 -0.0690 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 -1.5052 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 -1.9346 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 -1.6383 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4031 -0.9784 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4472 -2.4145 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 -2.7704 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4026 -2.4741 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4462 -2.1510 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 -3.0402 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2144 5.1163 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3542 0.4881 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -0.6716 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 1.6701 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 0.6241 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 -0.9632 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 -0.3847 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 2.8742 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0348 3.8271 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 0.8427 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 -1.7224 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 -1.7438 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9116 -1.2142 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 -3.3279 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -3.2084 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4011 -2.6779 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0558 2.2082 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2522 -2.8676 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0891 5.0723 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 4.5075 2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 6.1560 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0162 -1.4543 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -3.9308 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 42 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 47 1 0 0 0 0
4 25 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 10 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 11 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 14 2 0 0 0 0
10 33 1 0 0 0 0
11 15 2 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 21 2 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 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
24 43 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]-2-[(4-hydroxyphenyl)methyl]-5-methoxyphenol
4.2 InChl
InChI=1S/C22H22O4/c1-26-20-13-17(8-5-15-3-2-4-19(24)11-15)21(22(25)14-20)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
YDUHMWDSDQEXHH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)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 |
| 手掌参 |
Conic Gymnadenia Equivalent plant: Coeloglossum vi |
Gymnadenia conopsea |
7. 相关靶点
8. 相关疾病
