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
-0.3175 1.5494 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6709 0.6921 1.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 3.1024 -1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7279 1.0474 -0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 1.7075 -0.3446 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9187 -0.8789 0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4965 -0.5682 -0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5431 -1.3137 0.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6590 -1.9433 0.1724 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4653 -0.8171 -0.5524 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7463 -1.3826 -1.2759 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5840 -0.1437 0.9465 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 0.5784 -0.7489 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5493 0.0509 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 -2.1795 -0.2462 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4748 -2.2178 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5458 -2.7207 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7723 -1.4008 1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -3.2613 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -0.2573 -1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1040 -1.4786 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8919 0.3760 0.3672 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3246 -1.2612 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3559 -2.3180 -2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2913 0.6474 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1426 -0.1647 0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8797 0.7128 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 1.5835 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2001 1.3110 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3823 2.6169 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 3.1265 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 1.7177 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9734 0.3402 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3436 2.8861 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5131 0.2614 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1328 -0.5895 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2910 -2.6638 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8150 -0.1393 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1694 0.6371 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3069 1.0788 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2344 -0.5409 -2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 0.8756 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4128 -2.6974 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6696 -3.1610 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 -2.4640 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 -2.0820 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 -3.5651 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9441 -1.1193 2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 -2.0120 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 -4.0513 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4341 -3.7482 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 -0.7189 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 0.3519 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -1.9781 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7202 -0.9050 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 -2.2689 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3559 -0.4024 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9890 -1.8578 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6087 -0.8000 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 -3.1311 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 -1.7666 -3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 -2.7813 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 1.3860 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 1.2318 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9780 -0.6353 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4146 1.4303 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1013 -0.1857 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 2.1218 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2342 1.2737 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 2.3079 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8333 1.5255 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0561 2.2636 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7587 3.6685 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0486 3.8013 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 2.2952 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6856 2.5991 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 3.2340 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9741 3.7024 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2317 -0.3482 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8644 -0.3695 -2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0630 0.9429 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 30 1 0 0 0 0
2 26 1 0 0 0 0
2 32 1 0 0 0 0
3 30 2 0 0 0 0
4 33 1 0 0 0 0
4 35 1 0 0 0 0
5 32 2 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 39 1 0 0 0 0
13 14 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 19 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 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
20 25 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 27 1 0 0 0 0
22 28 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 33 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 34 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C29H46O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-26H,7-16H2,1-6H3/t17-,20-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1
4.3 InChlKey
DESKMGPXRKEZPC-XEYIWHDDSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)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
