CAS号:6199-67-3-葫芦素B - Cucurbitacin B-科华智慧

1. 主信息

英文名:	Cucurbitacin B
中文名:	葫芦素B
CAS编号:	6199-67-3
化学分子式：	C₃₂H₄₆O₈
化学分子量：	558.7 g/mol
SMILES：	CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O
来源：	假贝母山芝麻栝楼臭瓜圆穗兔耳草
结构类型：	三萜类
其它名称或标识：	cucurbitacin B cucurbitacin B 2-sulfate

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	280	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 86 89 0 1 0 0 0 0 0999 V2000 2.1122 -0.7962 -2.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 -1.6151 2.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -3.2275 0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 2.0519 2.4658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -2.2058 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 3.8031 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9775 2.1201 -0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 1.4843 1.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -1.2041 -1.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0609 -1.6503 0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3643 -1.7381 -0.8407 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0567 -1.3283 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3637 -1.2534 -0.2167 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0821 -1.8429 -2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.7327 -1.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5996 -0.9412 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 0.1120 0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0511 -1.3488 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2849 -1.4785 -2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 0.3294 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -3.1875 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -1.8045 0.5949 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3180 0.5026 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 -2.4050 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 0.3519 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 -0.2528 -1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 1.7709 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0195 1.8387 1.7185 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4260 -1.4182 2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -1.3774 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1351 2.5757 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 2.7083 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6623 1.4143 -1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 0.0882 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 0.5318 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 1.9763 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 2.2649 -2.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7612 3.0138 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 1.8394 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3123 2.0309 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -2.8317 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 -0.1601 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -1.3560 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -2.8993 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.7031 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.2239 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 0.1483 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 0.8327 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -1.4406 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -2.3321 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 0.9364 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 0.7041 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 0.5776 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -3.8004 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -3.4408 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -3.5556 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 -3.4104 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -2.2832 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 -2.3866 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4077 -0.0240 2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6745 -0.1867 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 0.0203 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 2.3005 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -1.0952 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 -0.3763 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -2.0888 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 -1.5139 2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -3.5186 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 3.6344 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 2.2499 -3.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 2.9930 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0431 0.7237 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2949 2.3093 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 0.9453 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.7686 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9340 1.6053 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -0.1960 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3565 3.2825 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 2.1563 -2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 1.5932 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 4.0095 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 2.8316 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 3.0697 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6285 3.0690 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0193 1.3496 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2840 1.8061 2.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 64 1 0 0 0 0 2 18 2 0 0 0 0 3 22 1 0 0 0 0 3 68 1 0 0 0 0 4 28 1 0 0 0 0 4 76 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 39 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 17 48 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 34 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 2 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 77 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

4.2 InChl

InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1

4.3 InChlKey

IXQKXEUSCPEQRD-DKRGWESNSA-N

4.4 Canonical SMILES

CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O

4.5 lsomeric SMILES

CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.70093 -7.83032 0 0
M  V30 2 C 2.54818 -7.34083 0 0
M  V30 3 O 2.5479 -6.36235 0 0
M  V30 4 O 3.39572 -7.82984 0 0
M  V30 5 C 4.24298 -7.34035 0 0
M  V30 6 C 5.22146 -7.34007 0 0
M  V30 7 C 4.73246 -8.18761 0 0
M  V30 8 C 4.2427 -6.36186 0 0
M  V30 9 C 3.39516 -5.87286 0 0
M  V30 10 C 3.39488 -4.89437 0 0
M  V30 11 O 2.54735 -4.40537 0 0
M  V30 12 C 4.24214 -4.40489 0 0
M  V30 13 C 5.22063 -4.40461 0 0
M  V30 14 C 4.24186 -3.4264 0 0
M  V30 15 C 5.08883 -2.93641 0 0
M  V30 16 C 5.08855 -1.95752 0 0
M  V30 17 C 3.39314 -1.958 0 0
M  V30 18 C 3.39342 -2.9369 0 0
M  V30 19 C 2.54527 -3.42688 0 0
M  V30 20 C 1.69683 -2.93738 0 0
M  V30 21 O 0.830956 -3.43764 0 0
M  V30 22 C 1.69655 -1.95849 0 0
M  V30 23 C 2.54471 -1.4685 0 0
M  V30 24 C 2.54443 -0.489017 0 0
M  V30 25 C 1.696 0.000484326 0 0
M  V30 26 C 0.847841 -0.489501 0 0
M  V30 27 C 0.84812 -1.46899 0 0
M  V30 28 C 0.000559424 -1.95897 0 0
M  V30 29 C -0.847281 -1.46947 0 0
M  V30 30 C -0.847561 -0.489985 0 0
M  V30 31 O -1.7138 0.00964376 0 0
M  V30 32 C -0 -0 0 0
M  V30 33 C -0.00028557 1 0 0
M  V30 34 C -0.866025 0.5 0 0
M  V30 35 O -1.71324 -1.9696 0 0
M  V30 36 C 0.830663 -2.45872 0 0
M  V30 37 C 3.39371 -3.9369 0 0
M  V30 38 C 3.39286 -0.958004 0 0
M  V30 39 O 5.95514 -3.43591 0 0
M  V30 40 O 4.73162 -5.25214 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 40
M  V30 15 1 14 18
M  V30 16 1 14 15
M  V30 17 1 15 16
M  V30 18 1 15 39
M  V30 19 1 16 17
M  V30 20 1 17 23
M  V30 21 1 17 18
M  V30 22 1 17 38
M  V30 23 1 18 19
M  V30 24 1 18 37
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 20 22
M  V30 28 1 22 27
M  V30 29 1 22 23
M  V30 30 1 22 36
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 2 25 26
M  V30 34 1 26 32
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 29 30
M  V30 39 1 29 35
M  V30 40 2 30 31
M  V30 41 1 30 32
M  V30 42 1 32 33
M  V30 43 1 32 34
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