3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-3.0740 -1.6653 -1.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 3.0981 1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 -3.4092 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5674 1.6184 2.2892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 1.0558 -0.0769 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6393 -0.2566 0.3356 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6122 0.5580 -0.6515 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1848 -0.0567 0.5402 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6789 0.6363 -0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6042 1.9372 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 -0.3255 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8544 -0.4373 0.4474 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1251 2.0403 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5177 0.9361 0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4632 1.7912 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 -0.9869 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 0.3662 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 1.5603 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 -1.2723 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 1.9871 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 -1.6665 -0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5986 -0.9802 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4383 -0.3400 -1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 0.6677 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2193 -1.0021 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0551 0.8437 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0281 -1.6491 -0.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6041 -0.2980 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1050 1.3780 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6051 0.2681 -2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 1.8918 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 -2.5371 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 -2.9950 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7095 -2.7568 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 -0.9432 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 0.0714 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1881 2.9527 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 1.5570 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 -0.6571 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 2.5149 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3647 2.6922 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 2.1495 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3102 2.6385 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 -0.5557 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2144 -2.0324 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4621 2.5204 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 0.9196 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1240 2.9216 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 1.5237 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5783 2.3045 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -1.5673 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3940 -0.0386 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2692 -1.3929 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 -0.3036 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5746 0.4193 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 1.7545 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 0.3851 2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -1.6784 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4986 1.7786 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4314 0.7206 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3127 -1.7993 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6971 -0.3086 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3845 -0.1242 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0143 2.3682 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8927 1.4941 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1555 1.0735 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 1.2254 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6617 -0.0082 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 -0.4890 -2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 -3.0582 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 -2.3542 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 -3.0757 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -3.1047 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 -3.8641 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4227 -3.7544 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7985 -2.6920 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4846 -2.6758 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 -2.5164 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6246 3.7301 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7014 -3.0637 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 78 1 0 0 0 0
2 31 1 0 0 0 0
2 79 1 0 0 0 0
3 32 1 0 0 0 0
3 80 1 0 0 0 0
4 31 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 22 2 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 22 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 25 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 25 2 0 0 0 0
19 32 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 27 1 0 0 0 0
21 33 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 34 1 0 0 0 0
27 61 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
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
YFLYOZWZPSYMPX-DCLYBNOZSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=CC5(C)C)CO)C)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=CC5(C)C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
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 |
| 香茶菜 |
Common Rabdosia |
Isodon amethystoides |
7. 相关靶点
8. 相关疾病
