3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
0.9946 -2.2720 -0.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3752 -0.0036 -2.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -3.2721 1.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7385 -1.1018 -1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7867 0.1214 0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 1.2971 0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2296 -0.0892 -0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7941 1.2042 0.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8073 -1.0384 0.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0887 0.8731 0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7229 -0.2239 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 -0.2523 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 -0.6025 -0.1008 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4591 2.4197 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 0.9946 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0811 -0.8880 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 2.2267 0.8638 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0347 1.4938 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -0.2667 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9518 2.1777 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8812 1.8375 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.6028 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 -1.3751 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7600 0.1728 -1.0872 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3937 1.6048 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3215 1.2988 1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1604 1.7798 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7860 -0.9117 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3131 -2.2967 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 3.5743 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7826 1.5164 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 -3.3144 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2092 1.0557 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 -4.5437 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7273 -0.1076 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 -1.1612 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1740 -0.3247 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 1.2994 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5025 -1.2187 1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 -0.6971 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5740 -0.3278 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -0.7829 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1176 2.5223 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 3.3851 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 2.3836 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 0.8351 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 2.5239 2.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0018 1.3084 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9073 -0.2258 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6934 0.4833 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 -1.2440 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 3.0704 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5117 1.7429 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 2.8817 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9445 -2.6251 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0398 -1.5577 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 -2.2435 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8497 0.0525 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8163 1.8628 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8414 2.3006 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3748 1.3884 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 2.2889 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 0.6116 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 2.5666 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 0.8980 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8213 -1.2589 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8506 0.0667 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2962 -1.5956 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3723 -2.4472 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0270 -3.0963 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7430 -2.4344 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6655 3.4725 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4015 4.2454 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 4.0908 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 0.8210 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8051 2.4496 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8796 0.6340 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8575 1.7624 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 -4.3642 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6218 -4.8162 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 -5.3716 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 -1.0976 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2646 -2.1583 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8997 -1.0943 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6916 -1.2592 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 32 1 0 0 0 0
2 24 1 0 0 0 0
2 77 1 0 0 0 0
3 32 2 0 0 0 0
4 37 1 0 0 0 0
4 85 1 0 0 0 0
5 37 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 39 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 23 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 2 0 0 0 0
16 24 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 27 1 0 0 0 0
17 30 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
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 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 33 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 34 1 0 0 0 0
33 35 2 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-6-[(3R,5R,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,26-,27+,30-,31-,32-/m1/s1
4.3 InChlKey
YCWGPALSXRBKTM-XGNRZNIMSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)OC(=O)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)OC(=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
7. 相关靶点
8. 相关疾病
