3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
0.1738 0.9944 1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 -2.8003 -0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 2.7174 -1.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2795 -1.9301 -0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7692 -1.6431 2.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9158 3.2999 0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7843 2.3435 -0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3640 -0.9496 -0.3658 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3932 -0.4286 0.8838 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8328 -0.6856 0.0561 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4833 -0.0026 -0.5453 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9971 -0.3941 -0.7741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0886 -0.1342 -1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8906 -0.5981 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 -1.0769 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 -1.0679 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6043 -0.2632 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -0.2903 0.5616 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9116 -1.3931 -0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1290 -2.4622 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 0.5132 -1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -1.1315 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 1.1542 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1239 -1.8571 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1139 -1.0896 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0135 1.9448 -1.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3216 -1.1672 -0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7425 1.9552 -0.0385 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8546 -0.9307 -2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7866 0.3015 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2109 0.4456 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7642 1.8859 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2063 1.8880 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9124 2.8526 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 0.3970 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 1.0781 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 -0.4580 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 0.9260 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0754 -2.1102 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 -0.5253 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4444 -0.3365 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2974 -2.0542 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8903 0.4392 -2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 -1.2621 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7718 -0.7454 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 -3.1096 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5058 -2.7795 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 -2.6935 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6566 0.0465 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 0.5431 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 -1.5331 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0501 1.6449 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5761 1.1656 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 -1.9496 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 -2.1966 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 -2.5601 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6395 2.4419 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 1.2849 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -1.5802 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7428 1.5260 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 0.1510 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7744 -1.1852 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 -1.4625 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3321 -3.2455 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7750 0.7122 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 0.8942 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 2.6927 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5253 -1.4334 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3942 3.2757 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8868 -0.1834 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2285 0.0561 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6395 2.8937 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2624 1.5371 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8448 1.2484 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7933 2.5038 2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3699 3.8486 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9208 2.9922 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1410 3.2482 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 58 1 0 0 0 0
2 19 1 0 0 0 0
2 64 1 0 0 0 0
3 26 1 0 0 0 0
3 67 1 0 0 0 0
4 27 1 0 0 0 0
4 68 1 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 69 1 0 0 0 0
7 32 1 0 0 0 0
7 78 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 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 34 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
(2R,3S,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19-,20+,21-,22+,24+,25+,26+,27+/m0/s1
4.3 InChlKey
NKDFYOWSKOHCCO-RVRVBGOXSA-N
4.4 Canonical SMILES
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)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 |
| 牛膝 |
root of Twotooth Achyranthes |
Radix Achyranthis bidentatae |
7. 相关靶点
8. 相关疾病
