3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-6.6381 2.6058 -0.0939 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 -0.9040 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 2.2590 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8628 3.1997 -2.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8064 -1.9982 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3042 3.4949 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0700 3.1419 -1.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2333 2.3988 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 -0.2685 -0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -1.6430 0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1620 -0.2810 0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6583 -0.1683 1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4856 -0.3600 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0375 -0.2580 0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7527 -1.4308 0.1469 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5446 -1.8155 -1.0629 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0662 -1.6458 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3550 1.1123 0.8601 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1505 -0.1064 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 1.1569 1.9305 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1359 -0.7594 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5074 1.3444 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8794 -0.3682 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0983 -2.8553 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 -2.6677 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2479 2.3089 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5271 -1.4123 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7252 0.8185 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 2.1173 -1.3673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0724 -2.4914 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 -3.0242 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 -1.3852 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 -1.2767 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2635 0.0563 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5137 1.1053 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9365 0.5081 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 -0.9666 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 0.4724 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -0.6785 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 -2.8193 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -1.6334 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4489 -2.5297 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4048 1.0878 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0122 0.9488 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4822 -0.6081 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5211 1.1678 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4861 -1.4776 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 -0.0051 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7072 2.3529 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8439 0.6497 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9434 -0.4427 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6546 -1.2946 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 -3.8010 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1506 -2.8970 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -2.8517 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2458 -3.5292 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2132 2.4950 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5673 3.2281 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 -1.4679 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4309 -2.3854 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5884 -1.2877 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3738 0.6854 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7055 0.8711 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1545 2.1137 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5896 -1.0916 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 -2.3262 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5911 -3.4403 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6655 3.0679 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2585 -3.7324 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5288 -3.5240 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -2.1490 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0998 4.0200 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 -0.4089 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7021 -1.5791 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 0.2783 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5969 0.4123 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8227 -0.8552 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5806 1.3470 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1992 0.7470 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0332 3.2468 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 35 1 0 0 0 0
2 16 1 0 0 0 0
2 65 1 0 0 0 0
3 20 1 0 0 0 0
3 68 1 0 0 0 0
4 29 1 0 0 0 0
4 72 1 0 0 0 0
5 33 2 0 0 0 0
6 80 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 75 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 27 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 26 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 28 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 33 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
34 35 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
4.2 InChl
InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
4.3 InChlKey
WBWWGRHZICKQGZ-HZAMXZRMSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)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 |
| 牛黄 |
Cow-bezoar |
Calculus Bovis |
| 熊胆 |
Bear Gall |
Selenarctos thibetanus, Ursus arctos |
7. 相关靶点
8. 相关疾病
