3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-1.7785 2.3210 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -3.4117 1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 2.5641 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6478 -3.0740 1.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9692 0.9000 -0.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0499 3.9636 1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9171 -0.3890 -3.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 -2.1352 -2.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4243 -0.0393 0.6405 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3739 -0.9949 1.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7324 -0.3511 1.4231 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7859 0.4487 -0.6664 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9522 -0.8814 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 1.3853 0.7819 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7370 -0.7176 -0.2064 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4057 0.2848 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7306 -1.8897 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2638 -2.2507 1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0444 0.1697 0.8437 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2212 -0.7028 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 -0.3585 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 1.4969 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0297 -2.0576 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 1.7605 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 -0.7214 2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 -2.0847 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 0.4490 -2.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9243 1.8789 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7989 0.7067 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 -0.7153 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1073 0.2415 1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0665 -1.6692 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 -1.1207 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5392 -0.0593 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 3.5837 0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 -0.9887 -2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7368 4.4584 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 0.0689 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 1.6310 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8281 -0.5767 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -2.2178 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2719 -2.4472 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9026 1.1921 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 -0.1728 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 0.3053 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8595 -1.4151 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6923 -2.2421 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 -2.8945 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9872 2.6484 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5974 1.8307 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 0.2248 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 -1.5125 3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9496 -0.7131 3.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7698 1.2558 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9941 -0.4839 -2.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3412 0.6111 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8952 1.9704 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3963 2.7904 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 -1.1452 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9991 -1.5939 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0437 0.6603 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 0.8862 2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 -0.7483 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7822 -2.7152 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1341 -1.6007 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9655 -1.4334 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9064 -2.0564 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1010 -0.3595 -2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4886 -1.2790 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 0.8345 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4200 0.2272 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 4.5288 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 5.4620 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 4.0519 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2185 -0.9853 -3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 26 2 0 0 0 0
5 29 2 0 0 0 0
6 35 2 0 0 0 0
7 36 1 0 0 0 0
7 75 1 0 0 0 0
8 36 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 22 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
15 40 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 43 1 0 0 0 0
20 29 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 28 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
30 34 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 36 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 37 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,25-,27+,28+,29+/m1/s1
4.3 InChlKey
LTJSBYAKDOGXLX-JTJCPSTFSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 芥子 |
Mustard Seed |
Semen Sipis |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
7. 相关靶点
8. 相关疾病
