3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
8.0334 0.8391 0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 -0.2014 -0.7462 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2695 -1.0729 0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3255 0.4389 0.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8734 0.5145 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9302 -0.4946 -0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7705 -0.9934 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0355 1.2586 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4853 1.4270 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 -0.6388 0.6658 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4817 -2.4063 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 -2.0104 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4486 1.8702 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9976 -0.0787 -1.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1715 -0.6258 -2.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0644 -2.0140 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5676 -2.0760 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1029 -0.5732 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 0.3873 -1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9747 1.9348 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6193 0.7853 1.0904 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4269 -0.4039 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8843 1.4220 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 0.3191 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2229 0.0075 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3065 0.9775 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 -1.0724 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4404 2.1407 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6818 0.3393 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 -0.6665 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1934 0.7652 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 0.0223 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3339 1.5933 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 1.9536 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7317 1.3250 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7433 2.4569 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 -0.5289 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3944 -2.9711 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 -3.0455 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 -2.5966 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5780 -2.2287 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1320 2.0458 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 2.7000 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 -0.6191 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 0.0870 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9015 -0.6908 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5922 -1.6080 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4157 -2.7749 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4746 -2.2838 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 -3.0735 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5301 -1.3560 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4811 -0.7945 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1969 0.2142 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5764 -0.4356 -2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8627 1.3037 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3235 1.9380 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3176 2.8887 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4100 0.9019 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5349 -1.4873 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1398 -0.1285 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1125 1.6294 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 2.0191 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 1.7929 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6930 1.4039 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 0.0252 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2337 0.7377 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9942 1.3887 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4532 -1.3250 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6520 -1.7321 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7716 1.7930 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1704 2.8733 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4862 2.6625 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6056 -0.5225 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3627 1.0617 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1456 0.0077 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 66 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1
4.3 InChlKey
BTCAEOLDEYPGGE-JVAZTMFWSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)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
