3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-4.6588 1.2695 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9174 -1.0284 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 0.1379 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 -0.1910 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7517 0.8539 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 1.4991 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 -0.8196 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1272 0.5660 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9982 -0.4539 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 2.1821 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 2.4999 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 1.8532 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 -1.5120 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3526 0.8832 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -0.7449 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6718 -1.7845 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 1.6539 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1043 -1.4660 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 -2.2690 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3926 -3.1294 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0238 3.0140 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3130 3.5476 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 2.9025 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7175 -2.4035 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 -2.8151 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1890 1.2861 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0633 2.3388 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 2.2112 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0924 -1.0142 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9701 -2.1298 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 -2.0582 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 -2.6624 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7050 2.2386 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0380 -1.9913 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 -4.1925 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4238 -2.7878 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 15 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 2 0 0 0 0
4 5 2 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 15 2 0 0 0 0
8 17 1 0 0 0 0
9 14 2 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
15 16 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethenyl-1,6-dimethylphenanthrene-2,7-diol
4.2 InChl
InChI=1S/C18H16O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4-9,19-20H,1H2,2-3H3
4.3 InChlKey
IZVFYHBVHNNKGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1C=CC3=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 |
| 灯心草 |
pith of Common Rush |
Medulla Junci |
7. 相关靶点
8. 相关疾病
