3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
-5.5744 0.5022 -0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5516 2.9922 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 1.9398 -1.8819 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 -3.8084 1.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7049 -3.6442 -1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 1.1210 0.2369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9392 0.4680 0.7304 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3177 -0.0015 -0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8653 0.2682 -0.7428 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6335 -0.2333 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 -0.4378 -0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2887 1.6894 1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 0.8929 0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9292 0.7607 0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8504 1.5637 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -0.5278 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7115 2.0957 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 1.1829 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 2.3080 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 -0.6652 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -1.7935 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -0.6167 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5420 -1.1089 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 0.4611 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0516 -2.0674 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9820 1.3082 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1737 1.1299 -1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7560 -0.8837 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 1.9363 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -1.8554 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 -3.3441 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6174 -2.3050 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0798 2.7634 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7345 1.0856 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 -3.1762 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -0.8340 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 -0.5186 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3733 0.9550 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7735 2.5556 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 0.1840 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 2.4921 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4767 1.8264 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9227 -1.5137 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6895 0.1342 -2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6536 2.9161 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 2.4982 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 0.3806 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 2.0418 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 2.6554 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1795 3.1884 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5411 2.0615 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -1.1465 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0340 -2.6054 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -1.8472 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1480 -0.2434 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 -0.9568 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2182 -1.5112 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9077 -1.7313 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4541 -1.0435 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9174 0.4960 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 1.2435 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8495 2.1632 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 0.7268 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2250 1.1534 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8429 -1.0359 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4651 -0.8438 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8889 -2.0721 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5188 -1.3465 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3722 -3.5697 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -4.2105 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -3.2374 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1266 -3.1601 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6913 -2.5205 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4839 -1.4430 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8120 3.4774 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 3.0108 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1254 2.9890 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3044 1.6591 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7593 0.0309 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7834 1.3876 1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5140 0.7428 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5147 3.7641 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2715 -4.6704 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 81 1 0 0 0 0
2 29 1 0 0 0 0
2 82 1 0 0 0 0
3 29 2 0 0 0 0
4 35 1 0 0 0 0
4 83 1 0 0 0 0
5 35 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 22 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 13 1 0 0 0 0
9 23 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 20 2 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 30 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 28 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
26 33 1 0 0 0 0
26 34 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
30 35 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aR,4bS,6aS,10aS,12aR)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-25(2)14-16-30(24(33)34)17-15-28(6)19(20(30)18-25)8-9-22-27(5,12-11-23(31)32)21(26(3,4)35)10-13-29(22,28)7/h8,20-22,35H,9-18H2,1-7H3,(H,31,32)(H,33,34)/t20-,21-,22+,27-,28+,29+,30-/m0/s1
4.3 InChlKey
HBMBVLYBFSJKDN-FUAOEXFOSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CCC(=O)O)C(C)(C)O)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(CC[C@@]4([C@H]3CC(CC4)(C)C)C(=O)O)C)(C)CCC(=O)O)C(C)(C)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
