3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.3449 -2.5826 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 -2.1846 -0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0758 2.9897 -0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 2.1136 0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -0.0506 0.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3222 1.2003 -0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7581 0.1968 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 2.2960 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 -1.2191 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9682 1.3806 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1448 2.6136 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 0.7630 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4035 -1.6381 -0.7391 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5311 1.7744 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 -0.5102 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4116 -1.0443 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5315 0.4377 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 1.7855 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 -0.8850 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 -0.0586 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5902 1.3206 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4463 -0.3707 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8687 -3.8383 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8897 -0.2008 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2767 0.5085 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 -4.7973 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8873 -0.3720 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 1.9833 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 3.2380 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5646 -2.0377 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -0.9149 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0296 1.6568 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6972 1.0663 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 3.0714 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2899 3.3651 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0961 -2.1362 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5299 2.1743 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 2.6121 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 1.0359 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -0.8265 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8611 -1.3539 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 -1.9011 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3378 1.4148 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6135 0.4042 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 -0.3276 -1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 -1.4101 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 -3.7937 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2763 -4.2400 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1996 -2.3501 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0321 0.8403 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1877 -0.6730 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8610 -0.6901 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2562 1.5687 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3266 0.1944 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 0.4172 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 -4.4219 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2508 -4.8980 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1617 -5.7860 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 49 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 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 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
4.2 InChl
InChI=1S/C22H32O4/c1-7-26-13-11-14-21(4,5)9-8-10-22(14,6)17-16(13)18(23)15(12(2)3)19(24)20(17)25/h12-14,23H,7-11H2,1-6H3/t13-,14+,22+/m1/s1
4.3 InChlKey
ZOEPRXLQJNDRJT-QLEMLULZSA-N
4.4 Canonical SMILES
CCO[C@@H]1C[C@@H]2[C@](CCCC2(C)C)(C3=C1C(=C(C(=O)C3=O)C(C)C)O)C
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
