3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-2.8811 2.5345 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 0.4695 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 1.0596 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 0.8690 -1.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5463 1.9819 1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3851 3.1479 -1.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3972 0.0040 1.9612 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6411 -0.2912 -1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5357 -1.1295 1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 -0.4528 -2.8501 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 -3.6539 1.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4937 3.8987 -2.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 0.0348 3.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 3.3682 0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 3.2808 -0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 -7.2579 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4982 1.7008 0.6452 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2687 2.9525 -0.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2327 1.3097 1.4087 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9968 2.8143 -1.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0120 1.2902 0.4889 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4318 -0.6288 -0.9393 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5963 -0.2492 0.5325 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2620 0.1214 -1.5767 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2590 -0.3446 1.2708 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0059 0.0323 -0.7101 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9551 -1.4797 0.3457 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1650 -0.1998 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6544 1.0131 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 -2.1013 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 4.0962 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 -2.5376 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3738 0.1413 2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 0.9258 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -0.2435 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 2.1823 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9337 -3.4706 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3182 2.1385 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7507 -4.1632 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6551 -4.0808 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -5.4290 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 -5.3503 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0404 -6.0219 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4056 4.0460 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 3.6724 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8447 0.8640 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1955 3.8310 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 1.9953 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0953 1.9991 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0995 0.4754 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 -1.7124 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0011 0.7692 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 1.1692 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8945 -1.3807 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6489 -1.0058 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 -1.2781 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 -1.4523 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4827 -2.2082 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 4.9293 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4894 4.3594 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 -2.1107 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6864 -2.9090 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6806 1.1914 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0790 -0.4590 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 -1.1834 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3679 2.0949 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1553 3.3565 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 0.0247 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7677 0.6707 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8081 -0.7341 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 0.0334 -3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -3.5665 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3092 4.7281 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 -5.9567 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4772 0.5651 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7665 -5.8028 -2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 4.8065 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 4.5532 2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 3.3572 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5792 3.3181 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3272 3.3119 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3501 4.7657 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 -7.5133 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 66 1 0 0 0 0
6 18 1 0 0 0 0
6 67 1 0 0 0 0
7 19 1 0 0 0 0
7 68 1 0 0 0 0
8 22 1 0 0 0 0
8 69 1 0 0 0 0
9 23 1 0 0 0 0
9 70 1 0 0 0 0
10 24 1 0 0 0 0
10 71 1 0 0 0 0
11 32 1 0 0 0 0
11 39 1 0 0 0 0
12 31 1 0 0 0 0
12 73 1 0 0 0 0
13 33 1 0 0 0 0
13 75 1 0 0 0 0
14 36 1 0 0 0 0
14 44 1 0 0 0 0
15 38 1 0 0 0 0
15 45 1 0 0 0 0
16 43 1 0 0 0 0
16 83 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 31 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 33 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 35 2 0 0 0 0
29 36 2 0 0 0 0
30 37 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 38 2 0 0 0 0
35 65 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
39 41 1 0 0 0 0
40 42 2 0 0 0 0
40 72 1 0 0 0 0
41 43 2 0 0 0 0
41 74 1 0 0 0 0
42 43 1 0 0 0 0
42 76 1 0 0 0 0
44 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C29H38O16/c1-39-26-16(42-28-23(37)21(35)19(33)17(8-30)43-28)7-14(12-5-11-3-4-13(32)6-15(11)41-10-12)25(27(26)40-2)45-29-24(38)22(36)20(34)18(9-31)44-29/h3-4,6-7,12,17-24,28-38H,5,8-10H2,1-2H3/t12-,17+,18+,19+,20+,21-,22-,23+,24+,28+,29-/m0/s1
4.3 InChlKey
SRVGYVIWVOOXQO-BKCJKFSYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC4=C(C=C(C=C4)O)OC3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 |
| 蒙古黄芪 |
Mongolian Milkvetch |
Astragalus mongholicus |
7. 相关靶点
8. 相关疾病
