CAS号:60195-70-2-芫花酯甲 - Yuanhuacine-科华智慧

1. 主信息

英文名:	Yuanhuacine
中文名:	芫花酯甲
CAS编号:	60195-70-2
化学分子式：	C₃₇H₄₄O₁₀
化学分子量：	648.7 g/mol
SMILES：	CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
来源：	-
结构类型：	二萜类
其它名称或标识：	YHL-14 Yuanhuacin yuanhuacin A yuanhuacine

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 91 97 0 1 0 0 0 0 0999 V2000 -0.4501 1.5089 2.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 -0.3520 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 -1.6756 1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.6928 -0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -2.1066 -0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 1.6144 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 3.6405 1.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 1.9804 4.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 4.3259 -1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 -1.8340 -2.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -0.3165 1.0085 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2642 0.0372 -0.3902 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6123 0.5669 2.2013 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8770 2.0586 2.2803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4461 -1.7625 1.3411 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2376 1.5752 -0.6595 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0612 -0.8077 -1.4898 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5398 -2.7214 0.1302 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4823 2.3644 -0.2053 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2979 2.9905 1.1797 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5051 -2.2117 -0.9486 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4314 -1.6242 0.2094 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0433 2.6209 3.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 2.0616 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 -1.0138 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 3.3876 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 -4.1355 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 3.0886 -2.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 -1.8547 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -5.1456 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -4.4793 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 3.8548 -3.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -1.6670 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -0.9673 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -0.9340 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 -1.2036 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1405 -1.2882 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 0.0791 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.3163 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1476 -0.5992 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 0.7679 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5708 -0.5526 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8398 0.4289 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3681 0.5346 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8790 0.2833 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6301 1.3757 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1282 1.1163 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -0.3150 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 0.0188 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 -2.1216 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 1.9785 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 -0.2175 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 3.7837 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 -2.9415 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 3.7021 3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 2.4408 4.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 1.6725 -2.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.0924 -3.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 -1.7110 -3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -1.4142 -2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 2.1600 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 4.3472 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2558 -2.8023 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -6.1577 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 -5.1680 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 -4.9304 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 2.3607 5.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 -3.7534 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 -5.5093 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 3.4782 -4.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 3.7822 -4.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 4.9111 -3.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -0.0129 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 -2.1499 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.0922 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 0.3557 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7377 0.6295 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 -0.8645 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 1.5696 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8850 -0.5869 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8156 -1.5305 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6239 0.9653 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0251 0.5972 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1588 1.5093 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0915 -0.6932 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2332 0.2442 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2665 1.4273 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4370 2.3512 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3570 0.1625 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6454 1.9097 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5304 1.0891 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 21 1 0 0 0 0 5 33 1 0 0 0 0 6 19 1 0 0 0 0 6 61 1 0 0 0 0 7 20 1 0 0 0 0 7 62 1 0 0 0 0 8 23 1 0 0 0 0 8 67 1 0 0 0 0 9 26 2 0 0 0 0 10 33 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 48 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 29 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 29 34 2 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 74 1 0 0 0 0 37 40 1 0 0 0 0 37 75 1 0 0 0 0 38 41 2 0 0 0 0 38 76 1 0 0 0 0 39 42 1 0 0 0 0 39 77 1 0 0 0 0 40 43 2 0 0 0 0 40 78 1 0 0 0 0 41 43 1 0 0 0 0 41 79 1 0 0 0 0 42 44 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 44 45 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 45 46 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 47 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 47 89 1 0 0 0 0 47 90 1 0 0 0 0 47 91 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

4.2 InChl

InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1

4.3 InChlKey

CGSGRJNIABXQJQ-NSCQCFIPSA-N

4.4 Canonical SMILES

CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO

4.5 lsomeric SMILES

CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 47 53 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.38369 -9.92082 0 0
M  V30 2 C -0.794356 -9.22311 0 0
M  V30 3 C -1.10392 -8.36388 0 0
M  V30 4 C -0.514589 -7.66616 0 0
M  V30 5 C -0.824158 -6.80693 0 0
M  V30 6 C -0.234823 -6.10922 0 0
M  V30 7 C -0.544391 -5.24998 0 0
M  V30 8 C 0.044944 -4.55227 0 0
M  V30 9 C -0.264624 -3.69304 0 0
M  V30 10 C 0.537145 -3.25568 0 0
M  V30 11 O 1.17573 -3.92977 0 0
M  V30 12 C 2.10289 -3.94136 0 0
M  V30 13 C 1.00186 -3.07249 0 0
M  V30 14 C 0.192047 -2.87058 0 0
M  V30 15 C -0.298518 -2.19537 0 0
M  V30 16 O -0.637981 -2.95782 0 0
M  V30 17 C -0.2403 -1.36281 0 0
M  V30 18 C 0.339463 -0.762445 0 0
M  V30 19 C 1.16949 -0.675206 0 0
M  V30 20 C 1.20381 -1.68453 0 0
M  V30 21 O 0.548564 -2.34245 0 0
M  V30 22 C 2.13096 -1.69612 0 0
M  V30 23 C 2.76955 -2.37022 0 0
M  V30 24 C 2.75813 -3.28345 0 0
M  V30 25 O 1.65716 -2.49869 0 0
M  V30 26 C 3.50184 -3.81355 0 0
M  V30 27 C 4.41497 -3.79569 0 0
M  V30 28 C 3.06075 -4.61327 0 0
M  V30 29 O 3.62007 -2.03746 0 0
M  V30 30 C 4.06533 -1.24005 0 0
M  V30 31 O 3.59738 -0.455742 0 0
M  V30 32 C 4.97853 -1.22695 0 0
M  V30 33 C 5.44649 -2.01125 0 0
M  V30 34 C 6.35969 -1.99815 0 0
M  V30 35 C 6.80495 -1.20074 0 0
M  V30 36 C 6.337 -0.416429 0 0
M  V30 37 C 5.42379 -0.429533 0 0
M  V30 38 C 2.51061 -0.828497 0 0
M  V30 39 C 1.34301 0.141156 0 0
M  V30 40 C 0.620229 0.558457 0 0
M  V30 41 C 0 -0 0 0
M  V30 42 O -0.98784 0.209972 0 0
M  V30 43 C 0.514665 1.56283 0 0
M  V30 44 O 0.679647 -1.71334 0 0
M  V30 45 O -1.1629 -0.952039 0 0
M  V30 46 C -0.958856 -0.286547 0 0
M  V30 47 O -1.95049 -0.0952743 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 1 10 21
M  V30 11 1 10 25
M  V30 12 1 10 11
M  V30 13 1 11 12
M  V30 14 1 12 24
M  V30 15 1 12 13
M  V30 16 1 13 20
M  V30 17 1 13 14
M  V30 18 1 14 16
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 15 46
M  V30 23 1 17 18
M  V30 24 1 17 45
M  V30 25 1 18 41
M  V30 26 1 18 19
M  V30 27 1 18 44
M  V30 28 1 19 20
M  V30 29 1 19 39
M  V30 30 1 20 21
M  V30 31 1 20 22
M  V30 32 1 22 23
M  V30 33 1 22 38
M  V30 34 1 23 24
M  V30 35 1 23 29
M  V30 36 1 24 25
M  V30 37 1 24 26
M  V30 38 2 26 27
M  V30 39 1 26 28
M  V30 40 1 29 30
M  V30 41 2 30 31
M  V30 42 1 30 32
M  V30 43 1 32 37
M  V30 44 2 32 33
M  V30 45 1 33 34
M  V30 46 2 34 35
M  V30 47 1 35 36
M  V30 48 2 36 37
M  V30 49 2 39 40
M  V30 50 1 40 41
M  V30 51 1 40 43
M  V30 52 2 41 42
M  V30 53 1 46 47
M  V30 END BOND
M  V30 END CTAB
M  END

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型