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
7.0080 0.7270 -1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8051 2.2011 -1.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8476 -0.9124 0.4219 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2520 0.5346 0.4376 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3665 -0.6237 0.3848 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1187 1.1891 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 0.5781 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 0.4657 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5098 -0.6541 -0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2811 -1.6617 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 -0.6056 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0599 0.8063 0.1187 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2967 -1.7810 0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5026 -1.7354 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 1.3599 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 -1.5361 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 1.0209 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4368 1.4450 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1394 -1.2145 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9430 1.3526 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8252 -1.6183 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6584 -1.1513 -1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 -1.3841 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 0.2593 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -2.9559 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4238 0.5850 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9028 2.5278 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2111 -0.8289 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6512 -0.3971 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1381 0.8336 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5963 1.2024 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2003 1.9717 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 -0.2857 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1518 2.2822 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7446 0.9503 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9303 0.2871 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1996 1.3240 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 -1.2981 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 -2.7316 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 1.3736 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1179 -2.1300 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 -1.7690 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9781 -1.3267 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.7773 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 2.3660 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 0.9088 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5483 1.5030 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 -2.3225 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 2.5084 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 0.9901 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 -0.6530 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -2.2629 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4098 2.1149 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 -2.5961 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 -1.8196 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 -1.2475 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0125 -1.4981 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1138 -1.7993 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4049 -2.2562 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9926 -0.6414 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 -3.5535 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 -3.6520 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9035 -2.6359 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3951 -0.4903 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4846 0.8325 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0908 1.0898 2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9706 2.7090 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3671 2.9118 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6194 3.1329 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 0.0033 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 -1.5997 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3667 -1.1891 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2333 0.3438 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9144 1.6004 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1989 1.6564 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1144 2.6386 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5878 2.5545 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5525 1.8225 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 31 1 0 0 0 0
2 78 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 20 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
13 23 1 0 0 0 0
13 25 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 28 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 2 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1
4.3 InChlKey
QWFPQDGDUOGOJF-SPFFTVLFSA-N
4.4 Canonical SMILES
CC(CCC=C(C)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)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
