3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
1.1164 -3.0521 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1993 2.7824 -0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4687 -0.2322 0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5125 -2.9443 0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2144 2.9888 -0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5079 0.7818 1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5900 0.5821 -0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -0.6468 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4967 0.6636 0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2633 -0.6387 -0.1769 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6841 -0.3863 -0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8900 0.7787 0.1025 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9996 0.6073 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 -0.5495 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 0.9033 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 -1.8185 0.4533 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8646 1.0707 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 1.6519 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 -1.6299 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 1.8359 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 -1.8531 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 -1.3178 -0.7891 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0438 -0.1929 1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9145 -0.8635 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7368 1.8962 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 0.9317 1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4947 -1.5844 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -1.1380 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8800 2.2760 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0759 0.8530 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 -0.6912 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7746 -2.6370 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6874 -0.2652 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0281 0.4099 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7848 1.4283 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 -0.4173 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 0.9932 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 -1.7469 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 1.6483 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 1.1564 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6982 -2.6666 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -1.4291 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 1.6479 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 2.8297 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 -1.5460 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 0.0622 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 -1.8385 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1460 -0.8370 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 -0.1019 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2522 1.9136 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 0.1930 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7107 0.9586 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8998 -2.2873 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8626 -1.9536 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4793 -1.3342 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9181 -2.0887 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 -0.4361 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4001 2.4525 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6221 3.1093 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9637 2.3268 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 1.5061 -2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0975 -0.1527 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 1.1893 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0560 0.1577 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 -1.4196 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8105 -2.9933 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2527 -3.4355 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 -2.5761 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 -3.7505 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7736 -0.9013 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 0.4338 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 -1.1435 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5460 0.7575 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7353 2.3563 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0501 1.6712 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 69 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 70 1 0 0 0 0
4 21 2 0 0 0 0
5 25 2 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 11 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 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 21 1 0 0 0 0
15 23 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 27 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 45 1 0 0 0 0
23 27 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
24 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C28H40O7/c1-14(8-9-20(32)35-7)15-12-19(31)28(6)21-16(29)13-17-25(2,3)18(30)10-11-26(17,4)22(21)23(33)24(34)27(15,28)5/h14-15,17-18,24,30,34H,8-13H2,1-7H3/t14-,15-,17+,18+,24-,26+,27+,28+/m1/s1
4.3 InChlKey
NGQBPTCJUKNWJC-JKTDPEJKSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)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
