3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 96 0 1 0 0 0 0 0999 V2000
2.1508 -0.4035 -1.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0593 -1.8514 2.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 -3.1914 0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0904 1.3885 2.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7720 3.3828 0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -2.0401 0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -1.8717 -3.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8194 2.1960 1.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2650 1.4352 -1.0830 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0279 -1.0238 -0.8096 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3517 -1.6084 0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4780 -1.5919 -0.9141 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3624 -1.3548 0.3708 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1134 -1.1503 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0348 -1.5089 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3590 -1.4406 -1.2212 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0724 -1.0510 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 0.0708 0.3962 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5349 -1.4835 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 -1.2072 -2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 0.5326 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 -3.1694 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1718 -1.7918 1.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3877 0.6774 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 -2.4977 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3082 0.1017 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 0.0477 -2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0734 2.0682 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 1.4961 1.4187 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2705 2.0604 0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8490 -1.6023 2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5751 -1.2773 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6117 2.5129 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 3.1260 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 -0.7579 -2.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8243 0.1914 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7033 0.4297 -3.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0448 0.6549 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4464 2.1050 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 2.4906 2.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 3.1067 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0803 1.8275 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5466 1.9728 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 -2.6759 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1530 -0.0702 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 -0.9091 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 -2.5454 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8541 -2.4092 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 0.0393 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 -1.4355 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 0.7562 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -2.0182 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 -1.1194 -3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5236 1.0225 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4741 0.8744 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 0.9548 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 -3.5294 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 -3.5604 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 -3.6794 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1245 -2.4102 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0009 -2.5238 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9359 -3.4796 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0856 -0.5654 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0763 -0.2705 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2977 0.4708 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 2.1716 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1024 1.4724 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 -2.3384 3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 -1.7612 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 -0.5855 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0952 3.4948 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3505 1.8015 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8067 2.6080 -3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4318 4.1401 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 3.1067 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 2.9670 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7623 -3.6289 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8283 1.0505 3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2693 3.6452 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 0.8724 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 0.9838 -4.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 1.0798 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 0.0900 -3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8343 -0.0731 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7292 3.5103 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9893 1.8380 3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3315 2.4341 3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1694 4.0729 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6587 3.2810 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4877 2.7862 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8465 3.0156 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7533 1.6772 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1149 1.3216 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 35 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 77 1 0 0 0 0
4 29 1 0 0 0 0
4 78 1 0 0 0 0
5 30 1 0 0 0 0
5 79 1 0 0 0 0
6 32 2 0 0 0 0
7 35 2 0 0 0 0
8 39 1 0 0 0 0
8 42 1 0 0 0 0
9 42 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 44 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 51 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 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 31 1 0 0 0 0
23 32 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 36 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 37 1 0 0 0 0
36 38 2 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 39 1 0 0 0 0
38 84 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
42 43 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
43 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
4.2 InChl
InChI=1S/C34H50O9/c1-18(35)42-23-16-31(7)24-12-11-20-21(15-22(37)28(40)30(20,5)6)33(24,9)26(39)17-32(31,8)27(23)34(10,41)25(38)13-14-29(3,4)43-19(2)36/h11,13-14,21-24,27-28,37,40-41H,12,15-17H2,1-10H3/b14-13+/t21-,22+,23-,24+,27+,28-,31+,32-,33+,34+/m1/s1
4.3 InChlKey
FQLRNWNAMWVQJN-IIBWBUBLSA-N
4.4 Canonical SMILES
CC(=O)OC1CC2(C3CC=C4C(C3(C(=O)CC2(C1C(C)(C(=O)C=CC(C)(C)OC(=O)C)O)C)C)CC(C(C4(C)C)O)O)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1[C@](C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)C)C)C[C@@H]([C@H](C4(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
7. 相关靶点
8. 相关疾病
