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
-0.2043 -1.2952 -0.7246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6683 2.9840 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2444 -2.4041 1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3642 2.3622 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5633 1.7114 -1.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7245 -0.8836 -0.6288 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7042 -4.0016 -0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 0.9159 0.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1521 0.0991 -0.8227 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0400 0.7025 -0.0921 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1086 -0.4234 0.7058 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6759 -0.5542 0.8368 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1646 0.3391 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 0.1899 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5573 0.6112 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 0.8018 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3708 0.2956 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 0.6978 0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0590 1.6341 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1989 2.4306 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 -1.8259 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 0.8346 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9234 0.5071 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0518 -0.7366 2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8721 1.0996 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6459 -1.9991 -0.1347 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4918 1.3907 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3095 -0.7184 -0.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0106 1.4761 2.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0546 -0.0133 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4905 -0.1928 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0607 -1.6031 0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1628 -2.7288 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4607 -1.7032 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3069 -0.3308 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -1.4611 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 -0.6595 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 0.9488 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5008 -0.1005 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1574 1.5690 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3888 1.7649 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6618 0.0218 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 1.3123 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 -0.2264 2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1891 1.5594 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 2.9603 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 2.5791 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 2.9461 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -1.7976 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7213 -2.7189 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1048 1.2677 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4036 1.3969 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3512 0.4255 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 0.1485 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5356 -1.6022 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -0.8849 2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8473 -2.8084 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 -1.6016 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 1.5769 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0143 -0.5603 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 0.4303 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9214 1.8771 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 2.0682 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2198 3.5789 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0590 -0.2048 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4013 -0.7490 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8114 -3.2286 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 3.2310 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1175 -0.0628 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1493 0.5467 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5052 0.0117 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1736 -1.7367 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0563 -2.6690 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 -2.6987 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1104 -0.9080 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4209 -1.6139 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9351 -2.6590 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7856 -4.0483 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 58 1 0 0 0 0
2 19 1 0 0 0 0
2 64 1 0 0 0 0
3 26 1 0 0 0 0
3 67 1 0 0 0 0
4 27 1 0 0 0 0
4 68 1 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 69 1 0 0 0 0
7 33 1 0 0 0 0
7 78 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 22 2 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 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
20 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 25 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1
4.3 InChlKey
JQNVCUBPURTQPQ-GYVHUXHASA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)CO
4.5 lsomeric SMILES
C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO
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 |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
| 牛膝 |
root of Twotooth Achyranthes |
Radix Achyranthis bidentatae |
7. 相关靶点
8. 相关疾病
