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
3.5050 2.2798 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3747 1.8090 1.9471 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7266 -0.6272 -2.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 1.0641 1.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6302 -2.2922 -0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0972 -3.0151 1.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7090 0.0721 -0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 1.2542 0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9900 0.5819 0.7896 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3650 0.3031 -0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4964 -0.6293 -0.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7028 -1.3785 0.6189 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3397 1.2968 -0.8781 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8502 -0.3507 0.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1279 -0.8318 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -1.5682 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 1.5700 1.1133 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1759 2.4900 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 0.8566 1.7309 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1913 2.5865 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 -2.5315 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 -0.2893 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6123 0.0778 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7861 0.8452 -1.0191 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2573 -2.0481 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 -2.0621 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1236 -1.1122 -1.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7102 2.0687 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9168 -0.1401 -2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 1.7132 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6677 0.9308 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 -0.7851 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 -2.1383 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 1.5679 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6215 0.2096 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 -0.2031 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 1.5379 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -0.8531 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6470 -1.5826 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 -0.4412 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 -2.1553 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -2.2882 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 2.3270 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 3.3966 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 2.3737 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 0.5032 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 2.6728 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2472 3.4807 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -3.2472 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 -3.1081 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4510 0.4728 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 -0.8030 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -1.0378 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9893 0.6923 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4653 0.7147 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 0.3229 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 -1.3541 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 -2.4796 2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 -2.8679 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 -2.9255 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 -1.5824 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8929 -1.6489 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 2.9512 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 2.6200 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 2.7700 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 1.3427 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4228 -1.0880 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9608 -0.4050 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 0.2763 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4572 -0.0391 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4148 1.1702 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7859 2.6369 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0404 0.0253 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3877 -0.9226 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3262 -0.3028 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2217 -3.1792 -0.0136 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,6R,7S,8S,9S,10R,13R,14S,17R)-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-ZDWCHQGWSA-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)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([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
