3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
0.3103 1.8330 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 0.6579 -0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 2.3782 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 -0.4282 -0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4347 -2.2480 -1.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 2.4247 -0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 -0.7847 -0.4631 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3932 -1.0684 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5132 -0.0072 0.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2465 -0.3702 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0674 0.1945 0.8283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7163 1.2858 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 1.1055 1.0083 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8022 -0.5573 0.9513 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7919 -2.0896 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -2.5569 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 -2.0662 0.9116 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7939 -1.1428 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 -2.7480 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1112 0.0334 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3025 -1.8770 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 0.7210 2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4499 0.1319 2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 1.2222 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -2.3201 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -1.7016 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0473 1.5258 -1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2995 0.3063 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 1.6920 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 3.5469 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 2.9069 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 -0.6356 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3093 -0.6645 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1294 -0.8673 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9923 2.0845 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 1.6449 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2174 1.5839 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1858 -0.0701 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 -2.7679 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5051 -2.6140 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3847 -3.0507 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 -3.0677 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -2.5406 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8859 -1.0334 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 -1.8002 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7336 -3.8222 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9037 -2.3518 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5993 0.9980 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 0.2310 -2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 -0.5164 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7882 -2.8608 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 -1.3869 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 0.0720 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6145 0.7626 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 1.7361 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5313 -0.0096 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0237 -0.2437 3.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3003 1.2151 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 -1.9777 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8816 -3.3983 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 2.7729 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7683 0.9520 -2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2596 1.8889 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5676 2.3624 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2169 -0.2139 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6293 0.3449 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3386 1.5478 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 2.2439 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3881 3.1881 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 4.2626 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 4.0795 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 2.0806 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 3.4760 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3105 3.5568 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 61 1 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 24 2 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 26 2 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,4aR,4bR,7S,8S,8aR,9S,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-9-hydroxy-1,4a,8-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
4.2 InChl
InChI=1S/C25H43NO5/c1-16-17(14-21(28)31-13-12-26(4)5)8-9-18-22(16)19(27)15-20-24(18,2)10-7-11-25(20,3)23(29)30-6/h16-20,22,27H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,22+,24+,25-/m0/s1
4.3 InChlKey
PYTPAVWXFBRPAE-JBBVZSLPSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](CC[C@@H]2[C@@H]1[C@H](C[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)OC)C)O)CC(=O)OCCN(C)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
