3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-2.2990 -0.6248 -2.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 -3.3626 -0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5648 1.4456 -1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4960 1.0449 -1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4941 -2.6590 1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 -4.0242 -0.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0055 -0.4533 0.1006 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 -0.0093 -0.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2874 -0.7325 -0.1881 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7357 0.7563 0.4824 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2568 0.1937 0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5323 -0.5824 1.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7805 1.5654 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2310 -1.3195 -0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2547 1.6611 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 0.9176 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 -1.4944 -1.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1359 1.0475 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 -2.2110 -0.8898 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0189 2.0350 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5719 0.3673 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -0.2028 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 -0.3454 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 2.7136 0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1524 -1.6058 2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 1.3163 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9775 0.5378 -0.2588 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5597 2.1661 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 3.7211 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8888 1.8883 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7673 0.8079 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9593 -1.6575 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2531 -2.9013 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 -0.7848 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 -1.5096 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 0.9722 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4828 0.8272 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9921 -1.9864 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2346 2.1141 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5882 2.4958 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 0.2052 2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1447 1.6508 2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 -2.2326 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 1.5860 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 0.5860 -2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -2.5852 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 2.0572 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 3.0322 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 0.9462 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3448 -0.2445 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7949 -1.0437 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 0.2741 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 -0.6443 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 0.3057 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5209 -0.9131 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 3.2614 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 -2.2426 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9979 -2.2650 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8867 -1.1016 3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0152 1.9168 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 2.0398 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7824 -0.0722 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 -1.1653 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 2.9482 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2709 1.3010 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -3.9317 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 3.2697 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 4.3374 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6907 4.4299 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0143 0.9191 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6277 1.5776 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3128 2.7844 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 -0.5447 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9565 -1.7368 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6997 -1.5609 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6818 -3.4833 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 63 1 0 0 0 0
2 19 1 0 0 0 0
2 66 1 0 0 0 0
3 27 1 0 0 0 0
3 70 1 0 0 0 0
4 31 2 0 0 0 0
5 33 1 0 0 0 0
5 76 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 73 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 22 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 14 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 20 1 0 0 0 0
13 24 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
32 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5R,6S,10R,13R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16?,17?,18?,19+,22?,23+,24?,25-,26-/m1/s1
4.3 InChlKey
ZQYUKJFJPJDMMR-AUZPDLAUSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)NCC(=O)O)C1CCC2[C@@]1(CCC3C2C([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)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
