3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
7.1566 1.5280 1.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 2.4493 1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5809 2.0399 -0.9506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 -0.0716 0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0104 -1.2516 -0.4746 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0122 0.3824 -0.1650 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5381 0.4679 -0.5904 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2708 -0.5522 -0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4903 -1.0600 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 1.2516 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7219 -2.4674 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 -0.5143 0.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0713 1.3869 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2145 -2.0686 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 0.0991 1.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8715 -0.3846 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 1.9070 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0982 -1.4111 -2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 -1.9676 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 0.1586 0.5902 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3267 -2.0967 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6895 0.1123 -2.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 2.0316 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2590 1.1018 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 -0.4668 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3737 -1.0512 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6491 -1.0330 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 1.6259 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9018 0.1924 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2222 -0.4723 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1498 -0.1179 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4548 -0.8280 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9324 1.0800 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 0.6966 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4765 -0.4367 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7279 2.1091 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 1.3690 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3832 -2.6636 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 -3.3932 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 -0.2158 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 1.3117 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3707 2.4123 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 -2.6304 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6436 -2.3187 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 -0.7294 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3902 0.1532 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 1.0173 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7663 2.2409 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 2.6043 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 -2.2536 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1161 -1.6265 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2409 -0.5316 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 -2.5594 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 -2.4395 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2310 0.0981 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9450 -3.1134 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3224 -0.8898 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1371 0.8150 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 0.1661 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8661 3.0602 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 1.8205 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 -0.3962 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7608 -1.5353 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4558 -0.9242 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 -2.1278 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8956 -0.6086 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4642 -2.1093 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7295 -0.9051 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4291 -0.5867 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9543 1.2687 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6900 0.0970 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1647 3.3931 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4239 -1.3513 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2940 -0.1452 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5734 -1.6768 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5117 -1.2108 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1588 0.8186 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9102 1.4644 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6025 1.8927 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 28 1 0 0 0 0
2 72 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 21 2 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 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 24 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 23 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 28 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
25 29 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 2 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
4.2 InChl
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1
4.3 InChlKey
PYHNHGARAGBCRY-ZYHXIRFQSA-N
4.4 Canonical SMILES
CC(=CCCC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
4.5 lsomeric SMILES
CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 粗叶悬钩子 |
Roughleaf Raspberry |
Rubus alceaefolius |
7. 相关靶点
8. 相关疾病
