3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-0.6851 -2.5202 1.2695 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0902 0.9345 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 -3.2732 -0.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8589 2.8987 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4862 1.5598 1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1680 -0.2150 2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5816 0.2053 -0.3889 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5992 -0.8789 -0.9297 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7386 0.8293 0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5686 -0.5049 0.1299 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9447 -0.2345 -0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7464 -0.6733 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2878 0.5746 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1181 -0.4421 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0852 1.5647 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8571 -1.6588 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -1.9012 0.2479 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4832 1.9389 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9647 -1.7540 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4886 -2.1165 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7131 0.7483 -0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4048 1.7587 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1860 0.4554 -0.4312 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9711 2.0545 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 0.2323 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3394 -0.8700 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5742 1.2888 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4984 -0.3661 1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7935 -1.7344 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 -0.4273 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3386 1.8423 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7362 0.2197 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7471 0.4647 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 -0.7353 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 -0.0763 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2534 1.7161 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 2.3710 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4150 -2.5966 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7894 -1.4792 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5632 -2.6095 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0608 2.9260 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3631 1.7634 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4727 -2.2902 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 -2.0361 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6694 0.5168 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 0.5947 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4110 2.8382 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 2.4051 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6957 0.3677 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2802 1.0708 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -0.6880 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1270 0.0561 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -1.6907 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2502 -1.0212 -3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 1.5664 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 0.5280 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 2.1817 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5733 -0.5341 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9850 -1.1306 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2875 0.6058 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 -1.9255 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5279 -2.6166 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8866 -1.6572 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 -0.6581 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 -1.3826 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 2.3845 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4819 2.4899 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5058 1.7680 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 -3.3542 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4274 1.6605 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9310 1.1513 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5726 -0.4544 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4940 1.7274 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 69 1 0 0 0 0
2 21 1 0 0 0 0
2 70 1 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 33 1 0 0 0 0
5 73 1 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
11 19 1 0 0 0 0
11 23 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 22 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 22 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 24 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 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 32 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33)/t14-,15-,16+,18+,19+,25+,26-,27+/m1/s1
4.3 InChlKey
YBGBNHHXOJXFNM-UQCMLMITSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)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
