3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
3.3892 -2.7361 -1.4515 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8356 0.8787 0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0534 1.1881 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9117 -0.0617 0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8056 -0.5367 -1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7623 0.0143 0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7369 -1.0995 0.4442 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5540 -0.9611 -0.3694 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2104 0.4202 -0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5727 0.6253 -0.8008 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9172 -0.4580 1.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1305 1.3552 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 1.5936 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 -2.3826 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5114 -0.5523 -0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9476 -1.9902 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 -2.1244 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2616 1.9450 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2151 0.0730 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2736 0.1965 0.8388 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8532 -1.8812 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9273 -0.4216 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3438 0.6818 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 2.1031 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5791 0.8965 -0.5633 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3948 -0.7054 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2924 1.5919 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7920 -0.0928 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0469 0.3702 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1958 0.1264 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1765 0.4150 2.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5182 1.5288 -1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 -1.0237 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3090 -0.9946 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 0.3919 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6215 -0.2960 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7731 2.1983 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9616 1.3946 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6435 2.5127 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0070 1.7887 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1228 -3.1976 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6149 -2.7231 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 -0.5666 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1776 -2.5143 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6709 -2.3060 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0986 -3.0607 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 -2.2562 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 2.8137 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 1.9905 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 -0.8168 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8548 0.9440 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 0.1686 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 0.3181 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9086 -0.4972 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5330 -1.2649 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8665 -0.2229 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7140 1.5327 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 0.7957 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1294 3.0031 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 2.2743 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 1.0301 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2020 -0.9185 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4336 -1.6687 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 2.2687 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2558 2.0882 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 1.5441 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5246 -0.7839 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8653 0.8395 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 -0.1885 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1462 0.0023 2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1194 1.4500 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1896 2.3869 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0736 0.6921 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6755 1.8077 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 29 2 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 24 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 53 1 0 0 0 0
22 25 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
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 30 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 31 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C27H42O5/c1-16(6-9-25(30)31-5)20-7-8-21-19-15-24(29)23-14-18(32-17(2)28)10-12-27(23,4)22(19)11-13-26(20,21)3/h16,18-23H,6-15H2,1-5H3/t16-,18-,19+,20-,21+,22+,23-,26-,27-/m1/s1
4.3 InChlKey
KCGQCQPWFSUPDS-SFESAZTESA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)OC(=O)C)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
