3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-2.3038 2.0604 1.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3030 0.1333 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3967 -0.7074 -0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3462 0.5335 0.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7501 0.7077 -0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5994 -0.5670 0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7480 -0.5237 0.7208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4052 -1.9412 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0345 -0.4691 -0.4433 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6645 1.6635 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -1.8880 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 0.9928 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 1.9626 0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5921 -0.7154 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 0.9248 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 -1.3795 0.2345 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9557 -1.5294 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 1.9840 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 -0.7418 -1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1225 1.0774 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4374 -1.3877 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9470 0.0149 0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8143 -2.7981 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 -0.7554 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1580 -0.3602 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4773 0.2700 0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6384 1.7222 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6174 -0.6832 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6719 1.7553 -1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5784 2.7033 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5425 -2.0585 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 0.4021 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 0.8347 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 -0.5839 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -0.7223 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4313 -2.0166 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 -2.8637 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6265 2.0814 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 2.4837 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 -2.7382 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8145 -2.0520 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6791 1.2334 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 1.3849 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 2.8502 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 -0.5872 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 -1.6707 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2634 0.0785 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 -1.4640 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 -2.5421 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8578 -1.4586 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4276 2.9406 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7044 -1.7817 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9319 -0.5696 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2394 -0.0969 -2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4898 2.0686 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3032 1.0244 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6128 -1.6252 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0205 -2.1263 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9146 0.1910 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 -3.3476 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 -2.7984 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 -3.3766 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4097 -0.6242 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6987 2.9017 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9740 -0.5066 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8150 -0.5469 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5152 0.3434 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6107 2.0906 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5775 -0.2254 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6278 -0.8244 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 1.4085 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4916 1.1549 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8333 2.7818 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 2.4925 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 3.7303 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5013 2.6591 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4934 -1.9770 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6742 -2.6269 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4354 -2.6393 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 64 1 0 0 0 0
2 22 1 0 0 0 0
2 66 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 18 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 48 1 0 0 0 0
17 21 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 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 25 2 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
28 31 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
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 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
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
4.2 InChl
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
4.3 InChlKey
DPNNWDOFSGOYEK-KQASBSEXSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)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 |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
7. 相关靶点
8. 相关疾病
