3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
4.6857 1.2029 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 -1.0118 -0.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2699 2.1792 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 2.5826 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 0.8134 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 0.1362 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 1.4923 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8147 -0.1878 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 -0.8450 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1299 0.5346 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 1.8352 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9935 -0.4956 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 -1.4501 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3720 0.8423 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 -0.7267 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6841 -1.7159 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1307 1.5729 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 -2.2798 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0757 -1.5346 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 -2.9445 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 2.9598 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 2.1531 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3854 3.5105 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 2.7825 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 2.8836 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -2.2500 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0296 -2.6990 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2023 2.3472 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 1.1678 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 2.0323 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3378 -2.8528 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 -1.9347 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 -2.3534 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0514 -1.1373 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7502 2.1734 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 -1.9355 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 -4.0204 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4868 -2.4297 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 15 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 15 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 19 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol
4.2 InChl
InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3
4.3 InChlKey
XNVMKPYDOHZJLR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)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 |
| 穿山龙 |
Ningpo Yam Rhizome |
Rhizoma Dioscoreae Nipponicae |
| 灯心草 |
pith of Common Rush |
Medulla Junci |
7. 相关靶点
8. 相关疾病
