3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-0.7928 -2.5007 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2350 2.6778 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2804 -1.9673 -0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 0.6168 -0.1932 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4433 -0.5888 0.3071 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8710 0.3954 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 -1.8236 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 -1.0987 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 1.9306 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -1.8155 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 -0.2355 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3952 2.2226 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -0.9330 1.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 1.0230 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 1.2124 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5251 0.8835 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 -1.3364 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9627 1.3263 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9269 0.3888 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5049 -1.0267 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 0.6112 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9293 -0.0462 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1419 0.0843 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0741 0.7156 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 -1.9215 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6984 -2.7439 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 -1.6229 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 -1.1945 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 2.7725 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 1.8958 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5174 -2.8489 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 -1.3390 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3789 2.6611 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 2.9931 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 -1.2902 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 -0.0748 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 -1.7342 2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 2.2829 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 0.8910 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6134 1.0917 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4394 1.9691 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5956 0.6455 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 0.4204 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6431 1.6757 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1838 2.8248 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 -1.1352 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 0.2101 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9426 0.3176 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7160 0.4953 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1399 -1.0062 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1935 0.3924 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 20 2 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 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4bS,8aS)-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
4.2 InChl
InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/t13-,20-/m0/s1
4.3 InChlKey
XBJOAZYNSZDFSF-RBZFPXEDSA-N
4.4 Canonical SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2)(C)C)C)O
4.5 lsomeric SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O
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 |
| 喜马旋覆花 |
Himalayan Inula |
Inula royleana |
| 新西兰罗汉松 |
New Zealand Podocarpus |
Podocarpus ferrugineu |
7. 相关靶点
8. 相关疾病
