3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 68 0 1 0 0 0 0 0999 V2000
1.7145 -3.0449 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 2.9249 -1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8198 -2.1061 0.6668 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3518 -0.7137 0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8997 2.1208 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 0.6956 -1.0858 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 0.5856 0.8693 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3718 -0.3217 1.0386 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6901 -0.0964 -0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2552 -1.4856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0160 0.6616 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 1.9922 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5229 -2.3714 0.0639 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6187 2.0835 -0.9535 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9325 0.5001 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7913 -1.5671 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 -2.3374 0.2458 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6422 2.8120 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2395 0.7589 2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1570 -0.3730 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 -1.4200 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 -0.0807 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0375 0.7621 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1871 -3.5027 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3250 -1.4720 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 -0.4811 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2864 1.7689 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 0.9316 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 2.7760 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 -0.8354 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 -0.1271 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -1.0488 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 2.5772 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 1.8842 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4437 -3.1030 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 1.9880 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0927 1.0673 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8549 1.2244 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -2.7993 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 3.7554 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1466 3.1198 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6589 -0.1776 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 1.0667 2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 1.5273 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 0.2723 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 -0.8751 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5973 0.4882 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 -0.2259 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0989 -1.0648 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0308 1.0291 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1535 -0.1796 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7869 1.5373 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -4.2468 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 -4.0353 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1503 -3.1557 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 -3.6915 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4517 3.7690 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 -2.1915 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3745 2.2561 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 1.3160 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5876 1.1516 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 1.8007 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 0.0913 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6926 3.5665 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 3.2303 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 2.7931 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 56 1 0 0 0 0
2 14 1 0 0 0 0
2 57 1 0 0 0 0
3 16 2 0 0 0 0
4 26 2 0 0 0 0
5 29 1 0 0 0 0
5 66 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-[(1S,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-9-oxo-1,3,4,4a,5,6,7,8a,10,10a-decahydrophenanthren-2-ylidene]-N-(2-hydroxyethyl)-N-methylacetamide
4.2 InChl
InChI=1S/C23H37NO5/c1-13-14(12-17(27)24(5)10-11-25)6-7-15-18(13)19(28)20(29)21-22(2,3)16(26)8-9-23(15,21)4/h12-13,15-16,18-19,21,25-26,28H,6-11H2,1-5H3/b14-12+/t13-,15+,16-,18+,19-,21-,23+/m1/s1
4.3 InChlKey
XQLYONYQBNBRPM-SXBXLEJCSA-N
4.4 Canonical SMILES
C[C@H]\1[C@H]2[C@H](CC/C1=C\C(=O)N(C)CCO)[C@@]3(CC[C@H](C([C@H]3C(=O)[C@@H]2O)(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
