3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.6938 -2.7894 -0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 3.1952 -0.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 -2.3621 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 -0.6238 -0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6624 0.4953 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1570 0.6429 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 -1.7370 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1920 -0.9248 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3318 -2.0504 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1846 -0.4032 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4803 -1.0328 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5193 1.4728 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8994 0.8086 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 1.8612 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7335 0.8871 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 2.0681 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 -1.4882 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1162 1.0884 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -0.0024 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -1.2909 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4428 0.2316 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 0.9869 1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 0.9671 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -1.4486 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 -2.6995 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3014 -1.0652 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2127 -1.0408 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4846 -2.9414 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6890 -2.3253 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 -1.9957 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 -1.1259 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 -0.2916 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3347 2.5203 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3185 1.3533 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5893 1.2925 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 1.8442 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 0.6737 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 0.1579 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1643 2.7596 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 2.0987 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9931 -0.7131 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 -3.3687 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4028 0.4601 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 2.0036 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 1.0644 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 1.0427 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6443 1.9837 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8186 0.4281 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 -2.2222 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 42 1 0 0 0 0
2 16 2 0 0 0 0
3 20 1 0 0 0 0
3 49 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 2 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 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 16 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 40 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 41 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
4.2 InChl
InChI=1S/C20H26O3/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/h9-11,22-23H,6-8H2,1-5H3/t20-/m0/s1
4.3 InChlKey
NPADGWOASIJKSB-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)C=C3C2(CCCC3(C)C)C)O)O
4.5 lsomeric SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)C=C3[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
