3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-4.4461 1.2038 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5873 1.3420 0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0307 3.2348 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 -1.0594 -0.4160 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9875 -1.4939 0.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9086 0.2536 0.2907 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3626 0.7271 -0.1583 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0039 -0.3245 0.2787 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3259 -0.5115 0.0123 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4333 -2.1705 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3225 -0.9263 0.7806 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1620 1.3799 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 -2.6074 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4926 0.9251 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 -1.7322 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8654 -0.2119 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2751 -2.3803 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 1.8444 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0678 -0.8224 -1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7056 -1.9486 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5536 -0.1730 0.2934 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3590 1.3241 -1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2261 0.9484 0.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3385 2.1781 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 0.0988 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6862 -1.4535 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 -0.1058 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8229 -0.7665 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3237 1.2056 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9234 2.0221 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0634 -0.0215 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 -0.0426 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2123 -0.8134 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 -3.0434 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 -2.5226 0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3229 -0.9183 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3652 1.7772 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2033 2.2207 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -3.6148 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9108 -2.5236 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 0.7470 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 1.7587 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4924 -2.5896 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 -1.5411 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0138 -2.6113 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4691 -3.0692 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 1.5403 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 2.7694 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5776 0.0370 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -0.6575 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 -1.6973 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1433 -2.8875 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 -1.2131 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 -2.1519 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3985 1.7761 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0882 2.1290 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 0.5883 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1309 0.5864 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 2.6890 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6013 2.9104 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9747 1.0712 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4131 0.1175 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9700 -0.6622 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 -1.8129 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5979 -2.2811 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7550 -1.2220 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1730 -0.9429 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 -0.0755 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7078 -0.1764 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9974 -1.7981 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 -0.7491 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4112 1.0913 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 1.6721 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7791 2.0340 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 30 1 0 0 0 0
2 23 1 0 0 0 0
2 74 1 0 0 0 0
3 30 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 23 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 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
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 29 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
4.2 InChl
InChI=1S/C27H44O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-21,28H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,24+,25-,26-,27+/m1/s1
4.3 InChlKey
AHDUWGQSZYSNEY-BWNRNTQFSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(=O)O5)C)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)[C@@]5(CCC(=O)O5)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
