3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
4.7887 1.1259 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0102 -1.5147 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4799 0.6934 -0.0915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3613 -0.5899 0.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9156 -0.4594 -0.0753 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9399 0.4358 0.5696 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1475 1.9135 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7084 -1.8241 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4327 0.8521 0.5884 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5742 -0.8474 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 2.0839 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -2.0732 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 1.6571 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3000 1.0000 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 -1.6514 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 -0.5319 -1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 1.2787 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8529 0.2102 -0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8581 -0.9259 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0672 0.8029 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1840 -0.2961 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3250 -1.3394 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 -0.7651 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 0.2604 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 1.8111 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6158 2.8375 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2940 -2.7288 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 -1.7097 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4015 0.7471 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7283 2.3207 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0199 2.9566 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6114 -2.4191 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 -2.8957 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8293 2.1588 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 2.4021 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 0.2308 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 1.9487 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 1.1117 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 -2.6181 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 -1.6478 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4242 -0.5824 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9233 -1.4164 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 0.3452 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 0.9169 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 2.1814 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 -1.8700 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3397 0.4164 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 1.1301 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5133 0.0686 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7357 1.6717 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0790 0.2560 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4587 -2.2546 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3153 -1.6259 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 -1.9217 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 47 1 0 0 0 0
2 15 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 19 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 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 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 46 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 51 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4aR,4bS,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol
4.2 InChl
InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1
4.3 InChlKey
OJSKJQFODPKTBT-APNJTCTJSA-N
4.4 Canonical SMILES
CC1(CCC2C(=C1)CCC3C2(CCC(C3(C)CO)O)C)C=C
4.5 lsomeric SMILES
C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CO)O)C)C=C
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
