3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
2.0911 -2.7745 -0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3225 -2.6617 0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2026 2.1498 -0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1588 1.5205 -1.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -0.0357 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 1.3888 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 -0.7122 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 2.1703 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6552 1.4185 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 0.0061 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -0.6918 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1525 -2.0437 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 0.0004 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1372 -2.0127 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8506 2.1315 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8582 -0.6503 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 -2.6860 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 0.4088 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0439 1.4549 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0482 0.0661 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 1.0126 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5382 0.1676 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0627 -2.7117 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 1.3881 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5336 0.5431 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 1.1534 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 1.9584 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 1.3710 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 3.1486 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8993 2.3471 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 0.8785 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 -0.6607 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 3.2180 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2085 -3.7137 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 -1.7298 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 -0.4778 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 1.2201 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8185 -0.3055 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 -2.1048 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 -1.6746 -2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1686 -3.2119 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 -3.2321 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5647 1.8652 -2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5766 0.3580 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9290 1.5210 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7410 1.9270 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 19 1 0 0 0 0
3 45 1 0 0 0 0
4 26 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 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 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C22H20O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-3,5-7,9,11-12,23-25H,4,8,10H2,1H3
4.3 InChlKey
XNPQRYUNKPQOPF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O)CCC4=C2C=CC(=C4)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 |
| 白及 |
Bletilla Striata (Thunb.Ex A.Murray)Rchb.F. |
- |
7. 相关靶点
8. 相关疾病
