3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
-1.9062 -3.0962 -0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0622 1.4876 -1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0746 0.2203 -1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 0.1008 0.7193 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0523 -0.9696 -0.1254 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3012 -0.3308 0.4941 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7453 -2.2565 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -0.7624 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 1.4899 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 0.7462 0.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2302 -1.8730 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9664 0.4850 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2699 -0.3890 -0.3725 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0530 1.7203 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 0.2532 1.4381 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5055 0.0535 2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 -0.9015 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8242 -0.2275 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 -1.7545 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9227 2.0944 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3534 -1.9549 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 0.7960 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4240 2.3286 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7709 -0.2503 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1603 1.2169 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 1.7838 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3262 -1.1563 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6397 -0.5733 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2603 0.1282 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6650 -0.3575 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7407 0.3981 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7977 1.8898 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0165 -0.3393 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 -0.0450 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -3.0956 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 -2.5905 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8254 1.6224 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 2.3041 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 -2.2700 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 -2.3158 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8937 -0.3465 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 2.3966 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 2.2612 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 -0.0423 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 -0.8562 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 0.9008 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 0.0900 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 0.0322 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 -1.0073 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2549 -1.7168 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3201 -2.5570 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1089 -1.8931 1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5917 2.1298 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4415 2.9372 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 -0.1310 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1372 1.6018 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7576 0.9910 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6518 3.2711 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8033 2.4164 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 -1.3391 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4604 0.1650 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2490 2.2047 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 2.1590 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 2.2033 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3970 -1.0153 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1881 -2.2144 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8039 -0.9492 -2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4727 0.1213 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4323 -1.5868 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7150 -0.5217 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 -0.3529 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 1.2031 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7737 -1.4406 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6068 2.2813 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8816 2.3837 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9886 2.1923 -1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9635 -1.4375 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 25 2 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 12 2 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
13 18 1 0 0 0 0
13 19 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
15 24 1 0 0 0 0
15 26 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 25 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 29 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 2 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enal
4.2 InChl
InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1
4.3 InChlKey
KZOBOICRKKYGAQ-GOUGDUPLSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C=O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[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 |
| 芥子 |
Mustard Seed |
Semen Sipis |
| 灵芝 |
Lucid Ganoderma |
Ganoderma Lucidum seu Japonicum |
7. 相关靶点
8. 相关疾病
