CAS号:17676-33-4-新鲁斯可皂苷元 - Neoruscogenin-科华智慧

1. 主信息

英文名:	Neoruscogenin
中文名:	新鲁斯可皂苷元
CAS编号:	17676-33-4
化学分子式：	C₂₇H₄₀O₄
化学分子量：	428.6 g/mol
SMILES：	CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)O)C)C)OC16CCC(=C)CO6
来源：	-
结构类型：	-
其它名称或标识：	1 beta,3 beta,25S-spirosta-5,25(27)-diene-1,3-diol neoruscogenin

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%	448	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 71 76 0 1 0 0 0 0 0999 V2000 -3.4657 -1.0891 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 0.0938 1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 2.5205 0.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0122 -0.8220 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 0.7696 -0.1231 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0190 -0.5615 0.3491 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0293 0.6462 0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4426 -0.7832 -0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3168 -0.8700 0.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3630 0.3910 0.2901 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0617 -1.5844 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 1.8962 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 1.2414 -0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7188 1.7866 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 0.2206 -0.2792 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2782 0.1068 -0.1761 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6433 0.9131 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 -2.1191 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 -1.2399 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 1.1491 0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4736 -2.2531 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 2.5689 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 0.1307 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 0.5637 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -1.5232 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 0.8490 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -0.6114 0.5579 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3901 -0.8556 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3508 0.3555 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0441 -0.6250 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1668 -1.2651 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 -0.5367 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 0.9915 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -0.8330 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -1.1980 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 0.2997 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -1.8127 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 -2.5309 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 1.8645 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 2.8751 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 1.4221 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 2.0680 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 2.5488 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 0.7988 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 0.1739 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 1.9090 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 -2.9404 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -2.2521 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 1.0446 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -3.2582 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 2.4778 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 3.3171 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 2.9508 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -0.1222 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 1.1373 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8925 0.4151 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -0.0645 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 1.6070 -1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 -2.5667 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 -1.4023 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 1.4895 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 1.1382 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 -0.8459 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0027 -1.8808 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 -0.7361 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5214 1.3849 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 0.2847 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 3.0551 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1494 -0.6264 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6314 -1.0956 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6444 -1.9725 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 20 1 0 0 0 0 3 68 1 0 0 0 0 4 27 1 0 0 0 0 4 69 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

4.2 InChl

InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

4.3 InChlKey

ALTRINCJVPIQNK-NHIXJPGBSA-N

4.4 Canonical SMILES

CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)O)C)C)OC16CCC(=C)CO6

4.5 lsomeric SMILES

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.761019 -0.868814 0 0
M  V30 2 C -1.07143 0.0865451 0 0
M  V30 3 C -1.99237 0.385777 0 0
M  V30 4 C -1.99237 1.35411 0 0
M  V30 5 C -2.83104 1.83897 0 0
M  V30 6 C -3.6708 0.386442 0 0
M  V30 7 C -2.83213 -0.098419 0 0
M  V30 8 C -2.83272 -1.06777 0 0
M  V30 9 C -3.67248 -1.55196 0 0
M  V30 10 C -4.51114 -1.0671 0 0
M  V30 11 C -4.51055 -0.0977536 0 0
M  V30 12 C -5.34973 0.387401 0 0
M  V30 13 C -6.18948 -0.0967941 0 0
M  V30 14 C -6.19007 -1.06614 0 0
M  V30 15 C -5.3509 -1.5513 0 0
M  V30 16 C -5.3512 -2.52014 0 0
M  V30 17 C -6.19066 -3.00383 0 0
M  V30 18 C -7.02983 -2.51867 0 0
M  V30 19 C -7.02954 -1.54983 0 0
M  V30 20 O -7.89608 -3.01829 0 0
M  V30 21 O -4.48546 -3.02065 0 0
M  V30 22 C -4.48517 -2.05181 0 0
M  V30 23 C -1.9664 -0.598929 0 0
M  V30 24 O -1.07143 1.65334 0 0
M  V30 25 C -0.502262 0.869943 0 0
M  V30 26 C -3.08395e-16 1.73989 0 0
M  V30 27 C 1.00452 1.73989 0 0
M  V30 28 C 1.50679 0.869943 0 0
M  V30 29 C 2.51131 0.869943 0 0
M  V30 30 C 1.00452 -0 0 0
M  V30 31 O -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 25
M  V30 3 1 2 3
M  V30 4 1 3 7
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 24
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 23
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 15
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 2 13 14
M  V30 20 1 14 19
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 15 22
M  V30 24 1 16 17
M  V30 25 1 16 21
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 18 20
M  V30 29 1 24 25
M  V30 30 1 25 31
M  V30 31 1 25 26
M  V30 32 1 26 27
M  V30 33 1 27 28
M  V30 34 2 28 29
M  V30 35 1 28 30
M  V30 36 1 30 31
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