3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-3.5862 0.5042 2.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 -1.7115 1.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1047 2.5992 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8688 -0.7029 -0.0312 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0429 0.5741 -0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4376 -0.5810 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5795 1.7690 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3322 -1.9482 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 0.6926 0.7656 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4641 0.2894 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 1.9424 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -0.9643 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1198 -2.2012 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1424 0.9230 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0737 -0.5565 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0503 -1.8146 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4360 -1.2892 0.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4022 -0.1254 -0.2343 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4339 1.4356 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8467 1.1511 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 0.0570 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7782 -0.4059 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 0.3633 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 -0.8660 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 2.7153 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 1.6699 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 -1.8424 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 -2.8453 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9270 0.8642 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 2.7785 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 2.2318 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5699 -2.8554 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -2.7602 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 0.0910 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 1.2354 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4851 1.7636 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1623 -0.6752 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 -1.3729 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 0.3809 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 -2.0217 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 -2.7198 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1136 -1.6529 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -2.1502 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 2.0237 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 1.0930 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 0.3546 2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 0.8939 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9830 -0.8413 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 0.2563 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2948 -1.2941 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3758 -2.2264 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3800 0.0785 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 1.2686 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 46 1 0 0 0 0
2 17 1 0 0 0 0
2 51 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 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 13 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 2 0 0 0 0
10 19 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 50 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-1,3,5,6,7,8a,9,10-octahydrophenanthren-4-one
4.2 InChl
InChI=1S/C20H30O3/c1-6-19(4)11-13(21)16-12(17(19)23)7-8-14-18(2,3)15(22)9-10-20(14,16)5/h6,14-15,17,22-23H,1,7-11H2,2-5H3/t14-,15+,17+,19-,20-/m1/s1
4.3 InChlKey
WRCBUXMBCDBTPF-IBMXSDLOSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H](C([C@H]1CCC3=C2C(=O)C[C@@]([C@H]3O)(C)C=C)(C)C)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
