CAS号:67526-94-7-Thapsigargicin - Thapsigargicin-科华智慧

1. 主信息

英文名:	Thapsigargicin
中文名:	Thapsigargicin
CAS编号:	67526-94-7
化学分子式：	C₃₂H₄₆O₁₂
化学分子量：	622.7 g/mol
SMILES：	CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O
来源：	-
结构类型：	-
其它名称或标识：	thapsigargicin

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 90 92 0 1 0 0 0 0 0999 V2000 -2.3291 3.1726 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 1.0444 2.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -2.3111 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 -0.4860 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -0.4236 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 1.9057 -0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 1.5999 -1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0817 4.4645 1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -3.7522 -0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2282 -2.2573 -0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -2.0429 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 1.5186 0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 0.0871 0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0851 1.0643 1.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1346 1.7835 0.1267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9343 -1.1855 0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6746 1.4223 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 -0.3837 0.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2891 -1.3977 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 0.0915 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2888 2.0340 1.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6833 1.5475 0.0533 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3597 2.1991 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 -1.2655 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 3.3700 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 1.9706 2.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 3.5690 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6205 -3.5277 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 -1.4752 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -1.5024 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 1.5784 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 -1.4500 -2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -1.9031 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -4.5930 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 1.6451 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 -2.4482 1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -2.8402 -2.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -1.4249 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 0.3579 -2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 2.8805 -2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 -3.7936 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2980 -2.0104 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 4.1826 -1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1535 -1.0149 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 0.0999 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 1.6713 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 -0.6920 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 -2.3654 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 -1.4423 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 -0.4771 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 2.0300 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 -1.5806 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -1.9592 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -0.3009 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 2.6622 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 2.2396 3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 0.9712 2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1173 0.5132 2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 3.6187 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 3.8637 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 4.3055 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 2.5514 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0023 -0.7736 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 -1.0473 -2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 -1.0317 2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 -2.6583 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 -5.5761 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -4.4961 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -4.5163 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -2.7500 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -3.3500 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7928 -2.7604 -3.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3559 -3.2512 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 -1.1059 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 -0.5322 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 -0.2587 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 -0.2048 -3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 0.5321 -3.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 2.9668 -3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 -3.3935 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 -3.9974 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -4.7517 -3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1765 -2.9173 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8184 -2.2999 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 4.7865 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5326 4.7351 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 4.0833 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6843 -0.7416 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3094 -0.1010 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1339 -1.4490 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 58 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 62 1 0 0 0 0 7 22 1 0 0 0 0 7 31 1 0 0 0 0 8 25 2 0 0 0 0 9 28 2 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 34 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 36 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 39 1 0 0 0 0 35 40 2 0 0 0 0 36 38 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 41 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 42 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 42 44 1 0 0 0 0 42 83 1 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 44 90 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate

4.2 InChl

InChI=1S/C32H46O12/c1-9-12-13-15-22(35)41-26-24-23(18(5)25(26)42-28(36)17(4)11-3)27-32(39,31(8,38)29(37)43-27)20(40-21(34)14-10-2)16-30(24,7)44-19(6)33/h11,20,24-27,38-39H,9-10,12-16H2,1-8H3/b17-11-/t20-,24+,25-,26-,27-,30-,31+,32+/m0/s1

4.3 InChlKey

LXWLOFYIORKNSA-FFOGNQQCSA-N

4.4 Canonical SMILES

CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O

4.5 lsomeric SMILES

CCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.25373 -3.03895 0 0
M  V30 2 C -7.3074 -2.71574 0 0
M  V30 3 C -7.11414 -1.73459 0 0
M  V30 4 C -6.16781 -1.41138 0 0
M  V30 5 C -5.97456 -0.430229 0 0
M  V30 6 C -5.02823 -0.10702 0 0
M  V30 7 O -4.83498 0.874129 0 0
M  V30 8 O -4.27516 -0.764958 0 0
M  V30 9 C -3.32883 -0.441749 0 0
M  V30 10 C -2.51111 -1.01737 0 0
M  V30 11 C -1.71098 -0.417544 0 0
M  V30 12 C -2.03419 0.528784 0 0
M  V30 13 C -3.03408 0.513824 0 0
M  V30 14 O -3.6339 1.31396 0 0
M  V30 15 C -3.24087 2.23349 0 0
M  V30 16 O -2.24803 2.35288 0 0
M  V30 17 C -3.8407 3.03362 0 0
M  V30 18 C -3.44767 3.95315 0 0
M  V30 19 C -4.04749 4.75328 0 0
M  V30 20 C -4.83354 2.91422 0 0
M  V30 21 C -1.45857 1.3465 0 0
M  V30 22 C -0.743145 -0.669131 0 0
M  V30 23 C -0.336408 -1.58268 0 0
M  V30 24 C -0.797051 -2.47026 0 0
M  V30 25 C -1.7782 -2.66352 0 0
M  V30 26 C -2.54103 -2.01692 0 0
M  V30 27 C -3.12881 -2.82594 0 0
M  V30 28 O -3.53555 -1.91239 0 0
M  V30 29 C -4.12334 -2.72141 0 0
M  V30 30 O -5.11786 -2.61688 0 0
M  V30 31 C -3.7166 -3.63495 0 0
M  V30 32 O -0.197229 -3.2704 0 0
M  V30 33 C -0.590254 -4.18992 0 0
M  V30 34 O -1.5831 -4.30932 0 0
M  V30 35 C 0.00956812 -4.99006 0 0
M  V30 36 C -0.383457 -5.90958 0 0
M  V30 37 C -1.3763 -6.02898 0 0
M  V30 38 C 0.658114 -1.47815 0 0
M  V30 39 C 0.866025 -0.5 0 0
M  V30 40 O 1.77957 -0.0932634 0 0
M  V30 41 O 0 0 0 0
M  V30 42 C 1.60917 -1.78716 0 0
M  V30 43 O 0.866025 -2.4563 0 0
M  V30 44 O -1.03427 -2.2989 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 6 8
M  V30 8 1 8 9
M  V30 9 1 9 13
M  V30 10 1 9 10
M  V30 11 1 10 26
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 22
M  V30 15 1 12 13
M  V30 16 1 12 21
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 2 17 18
M  V30 22 1 17 20
M  V30 23 1 18 19
M  V30 24 1 22 41
M  V30 25 1 22 23
M  V30 26 1 23 24
M  V30 27 1 23 38
M  V30 28 1 23 44
M  V30 29 1 24 25
M  V30 30 1 24 32
M  V30 31 1 25 26
M  V30 32 1 26 27
M  V30 33 1 26 28
M  V30 34 1 28 29
M  V30 35 2 29 30
M  V30 36 1 29 31
M  V30 37 1 32 33
M  V30 38 2 33 34
M  V30 39 1 33 35
M  V30 40 1 35 36
M  V30 41 1 36 37
M  V30 42 1 38 39
M  V30 43 1 38 42
M  V30 44 1 38 43
M  V30 45 2 39 40
M  V30 46 1 39 41
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