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
-2.0836 3.1239 -0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3401 -0.0828 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 -0.6154 -0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3840 0.6377 0.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8420 0.7328 -0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6121 -0.5455 0.2206 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7485 -0.3630 0.3569 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3756 -1.8468 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1133 -0.5257 -0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5862 1.7746 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 -1.8575 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9798 1.1488 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 1.9923 0.3323 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4344 -0.7016 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 0.8459 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 -1.2200 -0.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9024 -1.6125 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 1.9437 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 -0.8224 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 0.9359 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4200 -1.5308 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9373 -0.1454 0.7322 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6116 -2.7051 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 -0.8257 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 -0.3604 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 0.0295 0.4899 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9093 1.5357 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6648 -0.9331 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8765 2.4987 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 1.8795 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4376 -2.3853 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4294 0.5751 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 0.7986 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 -0.5067 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 -0.5172 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3165 -1.8635 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 -2.7856 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4441 2.6304 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 2.1313 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 -2.0638 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 -2.7044 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 1.3536 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4866 1.5925 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 2.1588 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 0.1120 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 -1.6419 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -0.6602 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 -1.0758 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 -1.5283 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5829 -2.6156 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5432 2.8820 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 -0.1421 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9045 -1.8468 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2346 -0.7189 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6213 1.9169 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5702 0.8590 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7162 -1.7871 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9002 -2.2835 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7732 0.0407 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 -3.1208 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -3.2877 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 -2.8941 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 -0.9296 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3536 3.0020 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 -0.2704 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4957 -0.2636 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4653 -0.1261 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8551 1.7179 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7632 -0.8891 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6271 -0.6112 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2358 3.5320 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6908 2.2641 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 2.4493 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9459 1.2807 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4412 2.9293 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2389 1.7438 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3121 -2.4818 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5557 -2.8080 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3000 -2.9924 0.0983 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,7R,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-IWIJBSIZSA-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
