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
2.0309 2.0180 -1.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7496 2.5723 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3875 2.1818 0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 -0.9054 0.2394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2242 0.4064 -0.0336 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5863 -0.7469 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 1.4771 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0274 0.6921 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 -2.0873 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 1.3273 1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 0.1763 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0072 -2.3566 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 -1.7416 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 -1.0665 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 -1.1181 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5179 0.9261 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 1.2773 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 -1.2824 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 -0.1806 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 1.1003 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5694 -0.3973 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0212 -1.1924 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0898 -1.0799 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 -1.1457 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0143 1.4381 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 2.5000 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 1.3353 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 0.6815 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 -2.9979 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4632 -1.8897 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 2.3114 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1037 0.7211 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0148 -2.8137 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -3.0837 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9932 -2.7776 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 -1.5460 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3549 -1.6688 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 -2.1119 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 -0.8997 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 -0.4378 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2349 0.2690 -2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6528 -2.2900 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 0.5665 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 2.6302 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 2.9873 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1144 -1.2518 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 -0.7071 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 -2.2167 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -2.0993 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 -0.5133 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 -1.1387 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 1 0 0 0 0
2 44 1 0 0 0 0
3 20 1 0 0 0 0
3 45 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 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 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 15 1 0 0 0 0
11 17 2 0 0 0 0
12 15 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 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 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 43 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
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde
4.2 InChl
InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-15-19(3,4)8-5-9-20(15,11-21)16(13)18(23)17(14)22/h10-12,15,22-23H,5-9H2,1-4H3/t15-,20+/m0/s1
4.3 InChlKey
RCVGXYUBWJMZTF-MGPUTAFESA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C=O)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
7. 相关靶点
8. 相关疾病
