3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
0.3330 2.3304 1.3788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -2.6646 -1.4472 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2598 -2.0277 2.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3161 1.6902 1.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4041 -2.9770 0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1761 -3.0600 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7851 -0.4355 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 -0.1984 -0.9441 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2181 1.2459 -0.7799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2549 -0.2512 -1.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0032 0.3806 0.0108 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5686 0.3415 -0.1711 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2871 0.9506 -0.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2109 -0.7903 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0306 -1.1356 -0.4216 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4536 1.7739 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 -0.1545 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 1.8089 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7862 -1.6697 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2821 -1.7904 -1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 0.8816 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2371 2.1336 -0.7404 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4831 2.1836 -1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 1.2273 -1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9100 -2.0283 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1534 0.0391 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5440 -1.3871 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7145 1.7355 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8696 3.2224 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0233 1.1909 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4978 0.8728 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1134 -1.0002 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1635 -2.4383 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 -0.7517 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 0.2827 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 -0.2618 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 0.5097 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0927 -0.5293 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 -1.8808 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 -1.1143 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8141 2.0596 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 2.5471 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 0.2399 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 -0.9013 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5417 -1.3242 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 -2.8511 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4050 0.9146 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0455 1.9175 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 2.5650 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 2.2399 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 1.8639 -2.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 3.2131 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0938 1.1352 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 0.9615 -2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 2.2868 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8682 -2.2520 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4133 -2.9850 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7970 0.4271 3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 0.0564 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 2.6120 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 0.9980 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 4.0104 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 2.8634 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9407 3.7387 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 0.2878 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7753 1.9186 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 -1.0277 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4548 -0.9322 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7673 -0.3997 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4101 -3.9121 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 27 2 0 0 0 0
4 31 2 0 0 0 0
5 33 1 0 0 0 0
5 70 1 0 0 0 0
6 33 2 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
7 67 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 15 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 22 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 25 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 20 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
28 30 1 0 0 0 0
28 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 65 1 0 0 0 0
30 66 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C26H37NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-15,17-19,24H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,17-,18+,19+,24+,25+,26-/m1/s1
4.3 InChlKey
ZDPYMJNWJWJTAF-HHELISEZSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)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
