3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
7.8214 -1.5522 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 3.2645 1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 -2.1393 -1.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4404 2.8926 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8334 1.6200 -1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2206 -2.8840 2.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8493 -0.7863 2.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 0.3804 -0.5637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3811 1.5201 -0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4864 -0.9703 -0.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4669 0.1561 0.4276 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9915 1.1534 -0.8844 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7014 0.9044 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1249 -0.3077 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 -0.2554 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -0.5725 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 2.3208 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 -1.6883 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 2.4599 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7860 0.9909 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 0.3608 -0.8064 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5204 -1.0320 -0.4597 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1753 -1.0857 -1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 -0.4442 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 1.6944 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6202 -2.1639 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6757 2.3347 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 -2.0203 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0992 -1.0471 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8212 1.0208 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4916 1.2891 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 -0.8215 -1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 0.6097 -1.1165 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2409 0.0103 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5874 -1.2651 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7087 -2.3685 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8905 -1.5784 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 0.8313 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9211 1.5676 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -0.1099 -2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8355 -1.4767 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 2.1024 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 3.2463 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2393 -1.0194 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6600 -2.5845 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4524 1.7693 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4413 0.4109 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 -0.0381 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6425 -0.3328 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0532 -0.8898 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 -1.2790 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2662 0.1646 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 -2.9749 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0589 -2.6168 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 2.8325 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1084 1.7202 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 3.1370 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 -2.7267 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 -2.6337 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -1.5670 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7797 -2.0852 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1483 -1.0835 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5393 -0.5855 2.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6962 1.7049 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5746 1.5677 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8866 0.7707 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3384 1.7908 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 2.1027 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2276 -1.2178 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 -1.6758 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 -0.5549 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7304 -2.2919 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9332 -0.1081 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 0.7264 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6112 1.9761 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9671 -3.1489 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5618 -2.0384 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7072 -2.8173 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4219 -3.1113 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 72 1 0 0 0 0
2 19 2 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 33 1 0 0 0 0
5 75 1 0 0 0 0
6 37 1 0 0 0 0
6 79 1 0 0 0 0
7 37 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 23 1 0 0 0 0
15 22 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 26 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
20 25 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 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 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 33 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
34 35 2 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,4S,6R)-4-hydroxy-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21-22,31,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,21+,22+,28+,29-,30+/m1/s1
4.3 InChlKey
PRJBNEAPLDQWLQ-AVCLMWMBSA-N
4.4 Canonical SMILES
CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)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 |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
7. 相关靶点
8. 相关疾病
