3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-3.8585 -1.5056 -1.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7749 0.9008 1.7959 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2213 1.1879 -0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 -0.8624 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 -2.9795 -1.0658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 0.6366 -0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3797 -2.1261 1.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 -1.8189 0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 0.9586 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8021 3.2082 -1.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5115 -1.0947 -0.8517 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4929 -0.1641 -1.4693 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2239 -0.6293 0.5579 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4315 0.2847 0.8954 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8330 0.8989 -0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8798 0.1139 0.6117 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4968 -1.7742 -1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1411 1.3132 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7597 1.9287 1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -0.2471 0.6513 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5009 -1.3540 0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9132 -0.7750 0.5263 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8745 1.3060 -0.4386 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0082 0.2862 -0.5700 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8793 2.3073 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4304 0.1326 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2077 -1.4830 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2634 -0.3425 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 1.8159 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 0.7705 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6297 -1.1381 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -2.0597 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 0.7943 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9096 2.0933 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 2.5660 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5448 2.5551 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7061 0.3593 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 -2.7260 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5329 0.3108 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 -2.0359 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2239 -0.3650 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 1.8686 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -0.1975 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7387 1.8094 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 2.8832 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -1.5386 2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 -1.4542 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 0.3164 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9830 2.6848 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
9 24 1 0 0 0 0
9 48 1 0 0 0 0
10 25 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H24O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h5-14,16-21H,1-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
4.3 InChlKey
NYCXYIWXBJWWIL-PZYDOOQISA-N
4.4 Canonical SMILES
C1COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 |
| 干地黄 |
Adhesive Rehmannia Dried Root |
Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
| 熟地黄 |
Prepared Rehmannia Root |
Radix Rehmanniae Preparata |
7. 相关靶点
8. 相关疾病
