3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
0.3648 -0.5019 1.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5964 0.3400 -2.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 2.5730 1.8751 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 1.0827 -1.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5777 -3.1908 -0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2613 0.1067 1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7023 -0.2532 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 0.3119 -0.7805 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4759 -0.8077 0.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6841 0.1434 -0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7078 0.4529 -0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2011 0.3973 -0.5894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4113 1.6626 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -0.8798 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 -2.0052 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8715 -1.3892 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 1.6706 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8688 -0.9324 -0.1423 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7442 0.8241 -1.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0815 0.1003 -2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 1.5826 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 -2.0417 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1274 -1.0118 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 0.4767 -2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0477 -2.1317 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 1.4988 1.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1999 0.4790 -0.7595 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9545 0.1746 1.8675 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5105 2.3406 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5832 0.9380 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0535 0.6471 1.0571 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4476 -0.8545 0.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3503 1.1195 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9535 -1.1117 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6635 -1.8107 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7761 0.5416 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7294 0.6157 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 1.8838 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0032 2.5015 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2449 -2.5077 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3956 -2.7556 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4366 -1.6565 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -1.8075 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 2.5978 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 1.7404 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -1.0221 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -0.7962 -2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4028 0.9757 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9653 -0.0507 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0113 1.6213 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5713 2.5446 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 -2.9750 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1830 -1.0610 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6651 -1.9443 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 -0.2263 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 1.4816 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2876 0.2480 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 1.6159 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 -0.8315 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 -0.6007 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0832 0.1195 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4062 2.8653 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7451 2.6210 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 2.7542 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 0.7851 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4401 2.0234 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9127 0.4838 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6894 1.2490 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 3.4029 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 0.6328 -1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7543 0.8864 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2317 -1.1328 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4042 0.9964 2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1208 2.1869 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7406 0.5916 3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2814 -0.9475 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2028 -2.1464 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 -1.6649 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -1.6911 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 -2.8506 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4197 -0.4255 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 59 1 0 0 0 0
2 19 1 0 0 0 0
2 65 1 0 0 0 0
3 26 1 0 0 0 0
3 69 1 0 0 0 0
4 27 1 0 0 0 0
4 70 1 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 71 1 0 0 0 0
7 34 1 0 0 0 0
7 81 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15?,16?,17?,19-,21+,22-,23-,24?,25+,26+,27?,28+/m0/s1
4.3 InChlKey
ZJISPMMPECVLMY-WVHOCYTBSA-N
4.4 Canonical SMILES
CC(CC(C(C)([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)CO
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
