3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-2.1296 -0.2892 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3128 -1.1169 0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0595 0.0690 1.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 -2.2213 2.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6363 -0.7223 2.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7450 -0.3893 -0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9422 -2.9559 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 0.3439 -3.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5795 4.5528 0.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9252 0.4699 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 0.2369 0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6678 -0.8298 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 -1.0588 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 1.5729 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 0.8809 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4632 -1.1308 1.3786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7043 -1.2784 0.0597 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9754 -1.1408 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3746 -0.1818 0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4703 -1.2383 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 -0.4117 -1.2111 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1952 -2.0153 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 1.4408 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 -2.0680 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 0.6104 -2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 2.2081 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 3.4023 0.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4193 3.2608 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 -1.0732 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7457 -0.7138 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 1.3268 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5131 1.7055 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9639 2.5401 0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 0.9124 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9675 0.1873 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9740 1.8809 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 -0.2103 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3304 -2.1574 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8562 -2.2825 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2752 0.8539 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -1.4136 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1872 -0.4873 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 -2.2234 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 1.6818 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4471 -2.9804 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1801 -0.3380 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 0.5551 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 1.6264 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 2.0074 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 -2.1967 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3259 0.1726 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8413 -1.3017 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 3.5599 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 1.0087 -4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5789 3.1660 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 4.1555 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8596 2.3906 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 4.6490 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 46 1 0 0 0 0
4 16 1 0 0 0 0
4 50 1 0 0 0 0
5 18 1 0 0 0 0
5 51 1 0 0 0 0
6 19 1 0 0 0 0
6 52 1 0 0 0 0
7 22 2 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 27 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 22 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 20 1 0 0 0 0
13 24 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
4.2 InChl
InChI=1S/C19H30O9/c1-10(21)4-5-19(26)11(6-12(22)7-18(19,2)3)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13-,14-,15+,16-,17-,19-/m1/s1
4.3 InChlKey
UBPXJBQKHFQSGI-FNNVBTKYSA-N
4.4 Canonical SMILES
C[C@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
4.5 lsomeric SMILES
-
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 |
| 罗布麻 |
Dogbane |
Apocynum venetum |
7. 相关靶点
8. 相关疾病
