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
8.2914 -0.1008 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4090 0.3344 -0.0998 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3535 -0.8635 0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8282 0.0418 0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5562 0.4475 0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2259 1.6164 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8187 -0.8657 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5546 -2.0553 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0347 0.5101 -0.1705 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9812 -1.4868 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7120 1.7125 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 0.3554 -1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 0.8223 -0.1888 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6685 -0.8829 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8864 1.4070 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 -1.9687 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0525 1.1093 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9177 -1.9959 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1689 -0.9698 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3885 1.3556 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9018 -0.0798 0.5690 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7707 2.3282 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2910 0.3995 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2921 -0.1431 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6103 -0.5793 0.2995 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8031 0.1972 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7372 -2.0964 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6752 1.7126 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1479 -0.2619 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -0.7649 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 0.2473 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 0.4534 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 1.6385 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 2.5254 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -2.8808 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -2.4451 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 -1.7583 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 -1.9158 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7539 1.9309 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 2.5837 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6254 0.2716 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 -0.4693 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 1.2866 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 0.6256 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 1.0970 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5517 2.4496 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -2.9168 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0341 1.0233 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 0.6011 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 2.1786 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3751 -2.9743 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -2.0018 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4533 -0.6888 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 1.8031 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9178 1.9682 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7793 -0.4804 1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4273 2.5817 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7157 2.8639 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0829 2.7375 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4188 0.5488 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1664 -0.2931 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7447 0.4661 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5990 -0.3781 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8265 0.0035 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5775 -2.4970 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 -2.6127 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8860 -2.3628 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5440 2.2341 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6056 1.9688 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 2.1108 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1572 -0.1749 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9705 0.3451 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3651 -1.3009 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 62 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 11 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 16 2 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
13 44 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 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 51 1 0 0 0 0
19 21 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 2 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 29 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 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
4.3 InChlKey
DNVPQKQSNYMLRS-APGDWVJJSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)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 |
阿里红 |
Fomes Officinalis Sporocarp |
Fomes officinalis |
菝葜 |
Smilax Chi |
- |
白僵蚕 |
Silkworm Larva |
Bombyx mori |
白蔹 |
root of Japanese Ampelopsis |
Radix Ampelopsis |
白屈菜 |
Chelidonii Herba |
- |
白头翁 |
Root of Chinese Pulsatilla |
Radix Pulsatillae |
蚕沙 |
Bombyx Mori L. |
- |
川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
大青叶 |
Isatis leaf |
Folium Isatidis |
丁公藤 |
Stem of Taiwan Erycibe |
Caulis Erycibes |
7. 相关靶点
8. 相关疾病