3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-4.6729 0.5588 1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5105 2.8064 0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 -0.6608 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9119 0.6918 -0.4489 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1557 -0.7064 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5448 1.8186 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 -1.8332 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 0.5851 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 1.8828 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 0.5694 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -1.9712 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 1.0432 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 -0.6677 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6112 -1.9095 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 -0.8574 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4092 1.7399 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 -0.7353 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 0.4193 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7932 1.6576 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 -2.0224 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9050 0.3563 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -2.7654 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2973 -0.7913 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1585 2.8033 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2674 1.6717 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -1.6938 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4378 -2.7850 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 2.1556 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 2.6562 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 -2.6052 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5733 -2.4991 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6127 0.2932 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1037 1.1679 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 1.9938 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1820 -1.8568 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 -2.8690 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7015 -1.9300 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9116 -1.0194 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4397 -1.7117 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 0.0332 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 2.7249 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6859 -2.3861 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 -0.0608 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3705 -0.2559 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 1.3373 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 3.5675 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 -3.7100 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -2.4453 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 19 1 0 0 0 0
2 46 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 13 1 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
12 34 1 0 0 0 0
13 17 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 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 19 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,10aS)-8-ethenyl-6-hydroxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
4.2 InChl
InChI=1S/C20H26O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17,21H,1,7-10H2,2-5H3/t17-,20+/m1/s1
4.3 InChlKey
MWEHWEZBGQUQSJ-XLIONFOSSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1C=C)CCC3C2(CCC(=O)C3(C)C)C)O
4.5 lsomeric SMILES
CC1=C(C=C2C(=C1C=C)CC[C@H]3[C@]2(CCC(=O)C3(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
7. 相关靶点
8. 相关疾病
