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
0.3877 3.2026 -0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 -2.7973 -0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 -2.3785 0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0726 0.5913 0.2628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3361 -0.6102 -0.4318 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6322 0.4741 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -1.9360 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -0.9171 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 -2.0683 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 1.9243 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -0.4047 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 -0.6897 -1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 1.5205 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 0.7342 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 0.8904 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 2.0931 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 -1.4945 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1122 1.0794 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4370 -1.3033 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 -0.0177 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 0.2076 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 0.9663 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 0.9337 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6880 0.5964 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 -2.0383 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 -2.8062 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0815 -1.0536 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6651 -0.9791 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7661 -2.1303 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6218 -3.0117 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 2.7596 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9532 2.0351 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 0.2247 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 -1.5026 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 -0.8942 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 1.3643 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 1.4522 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0332 2.5443 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 -0.0139 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 0.7150 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 1.7181 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5217 2.0856 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 -0.7537 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 -3.3029 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -3.1444 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3435 1.9876 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8214 1.0315 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 0.4500 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8677 0.3938 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1506 0.9988 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6825 1.9537 -0.9869 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 19 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 10 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 12 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 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 16 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 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
20 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
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
4.2 InChl
InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1
4.3 InChlKey
GDLRDIDXYBIPFY-YWZLYKJASA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCCC3(C)C)C)O)O
4.5 lsomeric SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)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
7. 相关靶点
8. 相关疾病
