3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-0.4877 -3.2634 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 -0.0848 -0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3957 1.9917 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 1.1437 -2.9059 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9096 -0.0115 0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2264 1.7477 -0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 -1.8775 0.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1215 -1.4660 -0.3609 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4555 -1.0046 -0.5986 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3457 0.0664 -0.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8155 0.4929 -0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8575 -0.3345 0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8799 0.0030 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 0.8465 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 -0.2793 0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1862 -2.2561 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 -1.7884 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6082 -1.8489 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 -1.3062 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 2.0111 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 0.0957 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4918 -1.8720 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 2.4130 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0792 1.6011 1.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0438 0.2556 -2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5063 0.2356 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6807 1.5973 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -0.4957 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9020 2.1068 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 1.2810 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2361 -1.7778 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1803 0.3466 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6655 0.6722 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 -0.5459 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 1.3488 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 1.6600 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 0.5648 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -3.3290 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0449 -2.1320 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0814 -1.0495 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 -2.7422 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3167 -2.3908 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 -2.1920 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 -2.1601 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1842 -0.8680 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3017 2.6146 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 2.3230 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 -0.4236 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 -0.2012 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2468 -1.2547 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 -2.4551 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 -2.5777 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 3.4809 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 2.2876 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 1.8337 2.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 -3.6012 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9200 -0.7761 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4107 0.8385 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 2.2136 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6551 -1.5265 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4859 2.9426 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 3.1310 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 56 1 0 0 0 0
2 12 1 0 0 0 0
2 58 1 0 0 0 0
3 24 1 0 0 0 0
3 61 1 0 0 0 0
4 25 2 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 25 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
4.2 InChl
InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1
4.3 InChlKey
TVKPTWJPKVSGJB-XHCIOXAKSA-N
4.4 Canonical SMILES
CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC(C5)O)C=O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)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
