3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-1.3955 -2.5530 0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 -2.5506 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 -2.1711 -0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 0.7681 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9657 -0.4900 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 0.8785 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2783 -0.2759 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 -1.7555 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1995 0.6917 1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 1.9602 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9589 -1.6035 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 -0.1774 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 2.1310 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7318 1.1159 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0869 2.2467 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0579 -1.2686 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 0.1833 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1280 1.2803 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 -1.0920 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 0.4012 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9564 1.0779 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 1.2030 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 -0.3770 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0527 -0.6083 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 -2.5624 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 -2.0645 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 -0.1161 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0139 1.6223 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2831 0.5295 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2085 2.8916 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8493 2.1293 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3653 1.7792 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0534 3.0494 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 3.2447 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 2.2859 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 -0.5477 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0500 1.1430 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 0.5031 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 2.0944 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6020 0.7201 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 1.2672 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5360 2.2258 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 -3.1342 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 -2.0883 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 16 1 0 0 0 0
2 43 1 0 0 0 0
3 19 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 35 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one
4.2 InChl
InChI=1S/C19H22O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10,21-22H,7-8H2,1-4H3
4.3 InChlKey
CEIJAQIIDANFLF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)C=CC3=C2C(=O)CCC3(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 |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
7. 相关靶点
8. 相关疾病
