3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
6.4359 1.4320 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -1.0510 0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4514 -1.0325 -0.2051 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9263 0.0432 -0.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0504 0.4218 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3980 -0.0210 0.1511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6007 0.6147 -0.3515 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0142 -1.4101 -0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7385 -2.4575 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 -0.4959 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3009 1.4394 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 1.4776 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 -2.0329 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 -2.4762 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 0.9520 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8641 -1.9084 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4527 -1.1751 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -0.7566 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -1.4693 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0365 2.0111 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9712 -0.3939 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7912 0.2448 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 0.6478 -1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0584 -1.8067 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 2.0921 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3772 1.0792 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4223 2.3219 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -1.1826 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 -0.9258 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6027 2.3972 1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2528 3.4207 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 -0.1860 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 0.6369 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4043 0.1155 1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 -3.1827 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6372 -2.8507 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1985 -0.3136 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 1.8069 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 2.1481 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 1.3439 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 2.4867 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 -3.0634 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 -1.8885 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 -3.4735 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 -2.3271 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 1.0222 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -2.6424 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 -2.1925 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5049 -1.1989 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1635 -1.9168 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 0.2085 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 -0.7517 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4516 -1.5266 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 -0.8052 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 -1.5201 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -2.4802 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 2.3189 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 2.7823 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3505 0.1790 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4627 0.7468 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 1.2490 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 1.1041 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 -0.3419 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6193 -1.0945 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 -1.8953 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5505 -2.7797 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 1.9155 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 3.0985 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 -2.2561 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1554 -0.8412 -1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6400 -1.0689 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3121 -0.3824 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 -1.9891 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 -0.8045 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 1.8411 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 2.0311 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7472 3.4344 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2381 4.4103 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 3.3581 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 25 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
4.2 InChl
InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
GRBHNQFQFHLCHO-BHMAJAPKSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)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 |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 白花丹 |
Whiteflower Leadword |
Plumbago zeylanica |
| 白羽扇豆 |
White Lupin |
Lupinus albus |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 赤芍 |
Red Peony root |
Radix Paeoniae Rubra |
| 楮实子 |
Broussonetiae Fructus |
- |
| 大青叶 |
Isatis leaf |
Folium Isatidis |
| 葛根 |
root of lobed kudzuvine |
Radix Puerariae |
| 葛花 |
flower bud of lobed kudzuvine |
flos puerariae lobatae |
| 鬼箭羽 |
twig of Winged Euonymus |
Ramulus Euonymi |
7. 相关靶点
8. 相关疾病
