3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-0.7922 1.6667 -1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 -2.2685 -1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8556 0.8655 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7841 1.3613 0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6073 -0.4738 1.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 0.1398 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9080 -0.9936 -0.1147 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2577 -0.9939 0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9666 0.3821 0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3651 0.4535 1.1050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2766 -0.2133 -0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6381 1.4911 0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0292 1.5826 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2542 -0.7454 0.6344 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0367 -2.2458 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -2.1825 0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3719 -1.7528 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 -2.1052 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1259 1.7811 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 0.0801 1.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5779 0.4873 -0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7763 -0.5753 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 0.3922 2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 1.9237 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4946 0.7535 -1.0160 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7814 -0.3185 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 1.9247 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 0.3279 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2878 -0.5086 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6610 0.1492 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7629 -0.6746 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 0.2895 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -0.8457 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 -1.1113 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1547 0.4470 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 0.0025 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 2.3293 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5032 2.5070 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 1.6796 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1487 -0.7717 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 -3.0252 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 -2.6725 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6762 -3.1136 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 -2.0895 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 -2.1958 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4748 -2.3219 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 -2.8945 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5210 2.6522 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 1.8330 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9702 -0.8080 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 0.0751 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 0.9575 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 0.5354 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4623 -1.3968 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 -0.6485 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 -0.4870 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1784 0.3600 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6816 1.2765 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1584 2.8613 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 2.0031 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4176 0.7795 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1988 2.5378 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 -1.3183 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -0.4483 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 -3.0493 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 1.9475 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 2.4529 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 2.5315 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1978 1.3227 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2496 0.4499 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4362 0.1152 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2716 -1.5071 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 -0.6476 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6400 1.1526 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8185 -1.6819 -0.9772 H 1 0 0 0 0 0 0 0 0 0 0 0
9.7417 -0.2035 -1.2633 H 1 0 0 0 0 0 0 0 0 0 0 0
8.5869 -0.7692 -2.4815 H 1 0 0 0 0 0 0 0 0 0 0 0
9.0010 1.4412 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 62 1 0 0 0 0
2 16 1 0 0 0 0
2 65 1 0 0 0 0
3 25 1 0 0 0 0
3 71 1 0 0 0 0
4 32 1 0 0 0 0
4 78 1 0 0 0 0
5 32 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 23 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 13 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 53 1 0 0 0 0
22 25 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 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
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 69 1 0 0 0 0
28 70 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
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
M ISO 3 75 2 76 2 77 2
4. 国际命名与标识
4.1 IUPAC Name
(6R)-2-(trideuteriomethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]heptanoic acid
4.2 InChl
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1/i2D3
4.3 InChlKey
CNWPIIOQKZNXBB-TZZZVGDOSA-N
4.4 Canonical SMILES
CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)C(=O)O
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
