CAS号:76402-66-9-芫花酯乙 - Yuanhuadine-科华智慧

1. 主信息

英文名:	Yuanhuadine
中文名:	芫花酯乙
CAS编号:	76402-66-9
化学分子式：	C₃₂H₄₂O₁₀
化学分子量：	586.7 g/mol
SMILES：	CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)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：	yuanhuadine

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 84 89 0 1 0 0 0 0 0999 V2000 -1.8338 1.0862 -2.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 0.5708 -0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -1.2375 -1.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -1.5592 0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 -2.5864 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 0.6071 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1577 1.8301 -1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 0.0033 -3.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 3.3448 1.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -2.6768 3.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 -0.6885 -0.8610 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9346 0.3087 0.1050 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2436 -0.1897 -2.1655 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2367 0.9466 -2.3210 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6781 -1.8394 -1.1552 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6126 1.7150 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8315 -0.4055 1.5325 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0859 -2.3210 0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1548 1.7241 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7276 1.9059 -1.2744 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6393 -1.9571 1.4041 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1064 -0.5817 -0.9130 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0604 0.9284 -3.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 2.6661 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 0.1465 2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 2.8759 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -3.7667 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 3.3453 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -0.1502 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -4.0696 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 -4.7351 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 4.3972 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 -2.8909 2.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 -0.5666 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -3.5410 2.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -0.1395 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 -0.5559 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 -0.1214 -1.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2824 0.5200 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6562 1.7572 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5762 2.3448 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9478 3.5557 1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -1.1224 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 -0.9948 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -2.6327 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 2.2725 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -0.2507 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 2.9202 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 -2.3216 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 1.9173 -3.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 0.6174 -4.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 2.8614 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 0.1915 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 1.1411 2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -0.4799 3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 0.6416 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 2.5551 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.5436 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -5.1492 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -3.6867 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -3.6410 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6378 0.0166 -4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 -4.5232 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 -5.7784 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 5.3267 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 4.6110 3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 4.0842 3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 -1.2538 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -2.8543 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 -3.7809 3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 -4.4679 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 0.5555 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -1.2574 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8906 -1.0021 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 0.5805 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5137 -0.2219 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2357 0.7952 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6975 1.4998 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4518 2.5125 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7946 1.5868 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5318 2.6374 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7430 4.3460 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0065 3.2881 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6234 3.9610 2.6713 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 56 1 0 0 0 0 7 20 1 0 0 0 0 7 57 1 0 0 0 0 8 23 1 0 0 0 0 8 62 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 43 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 44 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 45 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 17 47 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 48 1 0 0 0 0 21 49 1 0 0 0 0 22 29 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 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 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 84 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] acetate

4.2 InChl

InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1

4.3 InChlKey

NHELFTYSELEEFD-SVAWBNMMSA-N

4.4 Canonical SMILES

CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)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)C)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 42 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -9.61031 2.38544 0 0
M  V30 2 C -8.98528 1.73396 0 0
M  V30 3 C -8.10856 1.94952 0 0
M  V30 4 C -7.48353 1.29804 0 0
M  V30 5 C -6.60682 1.5136 0 0
M  V30 6 C -5.98178 0.862118 0 0
M  V30 7 C -5.10507 1.07767 0 0
M  V30 8 C -4.48004 0.426198 0 0
M  V30 9 C -3.60333 0.641754 0 0
M  V30 10 C -3.2562 -0.191667 0 0
M  V30 11 O -3.98489 -0.74982 0 0
M  V30 12 C -4.09209 -1.66012 0 0
M  V30 13 C -3.12412 -0.66746 0 0
M  V30 14 C -2.84195 0.107811 0 0
M  V30 15 C -2.12745 0.520324 0 0
M  V30 16 O -2.84195 0.932836 0 0
M  V30 17 C -1.31496 0.377059 0 0
M  V30 18 C -0.784646 -0.254947 0 0
M  V30 19 C -0.784646 -1.07997 0 0
M  V30 20 C -1.78047 -1.00942 0 0
M  V30 21 O -2.35957 -0.297256 0 0
M  V30 22 C -1.88767 -1.91971 0 0
M  V30 23 C -2.61637 -2.47787 0 0
M  V30 24 C -3.51299 -2.37228 0 0
M  V30 25 O -2.62773 -1.37099 0 0
M  V30 26 C -4.11099 -3.04865 0 0
M  V30 27 C -4.88814 -2.58917 0 0
M  V30 28 C -4.12035 -3.95143 0 0
M  V30 29 O -2.37711 -3.34841 0 0
M  V30 30 C -2.73245 -4.17836 0 0
M  V30 31 O -2.19136 -4.90107 0 0
M  V30 32 C -3.62888 -4.28561 0 0
M  V30 33 C -1.07014 -2.38475 0 0
M  V30 34 C -2.68304e-15 -1.33492 0 0
M  V30 35 C 0.484938 -0.66746 0 0
M  V30 36 C -0 -0 0 0
M  V30 37 O 0.308499 0.949462 0 0
M  V30 38 C 1.48326 -0.66746 0 0
M  V30 39 O -1.75463 -0.491131 0 0
M  V30 40 O -0.815801 1.24163 0 0
M  V30 41 C -0.18263 0.972272 0 0
M  V30 42 O 0.107877 1.92739 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 41
M  V30 23 1 17 18
M  V30 24 1 17 40
M  V30 25 1 18 36
M  V30 26 1 18 19
M  V30 27 1 18 39
M  V30 28 1 19 20
M  V30 29 1 19 34
M  V30 30 1 20 21
M  V30 31 1 20 22
M  V30 32 1 22 23
M  V30 33 1 22 33
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 2 34 35
M  V30 44 1 35 36
M  V30 45 1 35 38
M  V30 46 2 36 37
M  V30 47 1 41 42
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
射干	Blackberrylily Rhizome	Rhizoma Belamcandae
桃仁	Peach Seed	Semen Persicae
芫花	flower bud of Lilac Daphne	Flos Genkwa

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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