3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 96 0 1 0 0 0 0 0999 V2000
0.6596 2.9859 -1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 6.0118 0.7971 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9088 -1.0862 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1130 -1.7018 -0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 -0.7171 1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 0.0694 0.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6550 -3.5342 1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 -1.6350 2.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2220 -2.4342 -1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1908 -4.3538 0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 -5.3385 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1367 -1.7893 1.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3032 -1.3202 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8414 1.7022 -1.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1182 -0.1947 -3.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 -2.4342 -1.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4437 3.9396 0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8430 3.2154 0.1807 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4347 3.4319 -0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7333 3.1518 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 3.8187 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 5.4674 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 2.3212 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 2.8234 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9048 0.9942 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 2.6258 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1352 -2.2880 0.7805 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8108 -1.9935 1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9458 -2.3910 -0.7329 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0699 -0.8363 0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0149 -3.6276 0.5569 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1578 -1.1915 -1.2646 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3139 -2.1287 0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9117 -3.9901 -0.4375 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0488 2.7190 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0296 -1.3038 0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5430 2.0040 1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7044 -3.0643 -0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7276 -0.0282 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 0.2764 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3967 1.6035 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 0.9757 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0921 1.7950 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5866 1.0803 1.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8549 -1.3296 -2.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 -3.3302 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0171 -1.5461 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5012 2.5757 -2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7650 3.6585 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7551 2.1911 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 4.2298 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 4.0735 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2853 2.3109 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4143 4.7201 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 4.1475 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3455 5.8374 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 5.8278 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9295 0.8023 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 3.6564 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8882 -1.5311 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1803 -2.8903 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4280 -3.3269 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6337 0.0939 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7519 -3.9564 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7156 -0.2566 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3026 -3.9278 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8799 -1.8662 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 -1.4391 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 3.3835 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2413 -3.1940 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 6.9797 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9478 2.0767 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3544 1.8643 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7906 0.4647 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 -2.2151 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7724 -1.3906 -3.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 -3.1483 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 -4.3548 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9992 -4.2262 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6255 -0.8396 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6842 -1.6020 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4604 -4.0702 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 -5.4014 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6516 -2.0145 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9322 -0.3059 -4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -2.6205 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 -2.6270 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 -1.2373 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2212 -1.0878 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 3.6269 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4938 2.3746 -3.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1971 2.3646 -3.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
2 71 1 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 36 1 0 0 0 0
4 38 1 0 0 0 0
5 30 1 0 0 0 0
5 40 1 0 0 0 0
6 36 1 0 0 0 0
6 42 1 0 0 0 0
7 27 1 0 0 0 0
7 79 1 0 0 0 0
8 28 1 0 0 0 0
8 80 1 0 0 0 0
9 29 1 0 0 0 0
9 81 1 0 0 0 0
10 31 1 0 0 0 0
10 82 1 0 0 0 0
11 34 1 0 0 0 0
11 83 1 0 0 0 0
12 33 1 0 0 0 0
12 84 1 0 0 0 0
13 39 1 0 0 0 0
13 47 1 0 0 0 0
14 43 1 0 0 0 0
14 48 1 0 0 0 0
15 45 1 0 0 0 0
15 85 1 0 0 0 0
16 46 1 0 0 0 0
16 86 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 35 2 0 0 0 0
24 37 1 0 0 0 0
25 39 1 0 0 0 0
25 58 1 0 0 0 0
26 41 2 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
28 61 1 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
31 64 1 0 0 0 0
32 45 1 0 0 0 0
32 65 1 0 0 0 0
33 36 1 0 0 0 0
33 67 1 0 0 0 0
34 38 1 0 0 0 0
34 66 1 0 0 0 0
35 43 1 0 0 0 0
35 69 1 0 0 0 0
36 68 1 0 0 0 0
37 44 2 0 0 0 0
37 72 1 0 0 0 0
38 46 1 0 0 0 0
38 70 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 73 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 74 1 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
46 77 1 0 0 0 0
46 78 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
48 90 1 0 0 0 0
48 91 1 0 0 0 0
48 92 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1
4.3 InChlKey
PBLWZMSRSJTRHJ-NCIRKIHRSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)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 |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
7. 相关靶点
8. 相关疾病
