CAS号:3779-59-7-升麻醇 - Cimigenol-科华智慧

1. 主信息

英文名:	Cimigenol
中文名:	升麻醇
CAS编号:	3779-59-7
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	(23R,24S)-16,23-16,24-diepoxy-9,19-cyclolanostan-3beta,15alpha,25-triol Cimigenol

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
科华智慧	10mg	HPLC≥98%	2176	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 83 89 0 1 0 0 0 0 0999 V2000 -3.6640 -0.0265 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 0.5394 -0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 2.1787 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7371 0.2391 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 2.4191 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 -0.8199 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5446 -0.4908 -0.1835 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0330 0.3236 0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0043 -1.1465 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.0468 -0.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9905 0.9794 -0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8126 -1.4301 0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5060 -2.0037 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -1.3456 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 1.7012 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -2.3852 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 -1.4206 -0.2193 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5241 0.8332 0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9775 1.9146 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 1.1368 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 0.0241 0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8997 -1.2415 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 0.3621 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 0.2110 -0.5622 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2734 -2.4654 0.4411 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5848 -1.8175 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 -0.4786 0.7056 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7391 -1.9795 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 0.8183 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9533 2.5948 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 0.4011 -0.5403 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1411 -3.8525 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 1.7947 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9007 1.7228 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4395 2.6630 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 0.3500 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -0.5738 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -2.1877 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 1.2759 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -2.9076 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -1.7993 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 -1.0145 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 -2.4028 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 2.4896 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 1.8161 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -2.4532 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -3.4082 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -1.5401 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 0.8694 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 2.9598 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 1.7628 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0247 -1.7054 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 -1.8186 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 0.0279 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 1.4372 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -0.1018 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 0.5843 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -2.5581 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -1.7505 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -1.1989 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -2.8602 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 -0.3470 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 -2.2073 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3161 -2.5536 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 -0.2174 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 1.4679 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 0.9719 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 3.2968 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 2.9066 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 2.7210 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5013 -0.0653 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 2.1895 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 -4.2633 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -4.5491 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -3.8258 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 1.0926 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3419 2.7259 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5506 1.1043 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9310 1.3506 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 2.7984 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8202 3.6698 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 2.2300 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 3.2990 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 18 1 0 0 0 0 3 72 1 0 0 0 0 4 24 1 0 0 0 0 4 76 1 0 0 0 0 5 33 1 0 0 0 0 5 83 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 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 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 32 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 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 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 71 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

4.2 InChl

InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1

4.3 InChlKey

CNBHUROFMYCHGI-IEUUZZHOSA-N

4.4 Canonical SMILES

CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O

4.5 lsomeric SMILES

C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.6082 -1.50889 0 0
M  V30 2 C -1.7174 -0.993547 0 0
M  V30 3 C -0.857834 -1.48882 0 0
M  V30 4 C 0.000867672 -0.992044 0 0
M  V30 5 C -0.858267 -0.992795 0 0
M  V30 6 O -1.28849 -0.249138 0 0
M  V30 7 C -0.859569 0.49527 0 0
M  V30 8 C -1.71827 -0.00150285 0 0
M  V30 9 C -2.57846 0.49478 0 0
M  V30 10 C -3.43836 -0.00199406 0 0
M  V30 11 C -4.29855 0.494288 0 0
M  V30 12 C -4.29884 1.48674 0 0
M  V30 13 C -4.29914 2.47983 0 0
M  V30 14 C -5.15902 1.98303 0 0
M  V30 15 C -6.01833 1.48625 0 0
M  V30 16 C -6.87791 1.98253 0 0
M  V30 17 C -6.8782 2.97559 0 0
M  V30 18 C -6.01889 3.47236 0 0
M  V30 19 C -5.15931 2.97608 0 0
M  V30 20 C -4.2994 3.47285 0 0
M  V30 21 C -3.43921 2.97657 0 0
M  V30 22 C -3.43893 1.98352 0 0
M  V30 23 C -2.57874 1.48723 0 0
M  V30 24 C -0.859852 1.48772 0 0
M  V30 25 O -0.149861 2.19812 0 0
M  V30 26 C -2.57903 2.4916 0 0
M  V30 27 C -6.01918 4.47673 0 0
M  V30 28 C -6.8887 3.97455 0 0
M  V30 29 O -7.748 3.47777 0 0
M  V30 30 C -2.57817 -0.509586 0 0
M  V30 31 O 0 -0 0 0
M  V30 32 C -1.28718 -1.7372 0 0
M  V30 33 C -1.28593 -2.59634 0 0
M  V30 34 C -0.542523 -2.16568 0 0
M  V30 35 O -2.14632 -1.73846 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 31
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 32
M  V30 9 1 6 7
M  V30 10 1 7 24
M  V30 11 1 7 8
M  V30 12 1 7 31
M  V30 13 1 8 9
M  V30 14 1 9 23
M  V30 15 1 9 10
M  V30 16 1 9 30
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 14
M  V30 20 1 12 22
M  V30 21 1 12 13
M  V30 22 1 13 14
M  V30 23 1 14 19
M  V30 24 1 14 15
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 29
M  V30 29 1 18 19
M  V30 30 1 18 27
M  V30 31 1 18 28
M  V30 32 1 19 20
M  V30 33 1 20 21
M  V30 34 1 21 22
M  V30 35 1 22 23
M  V30 36 1 23 24
M  V30 37 1 23 26
M  V30 38 1 24 25
M  V30 39 1 32 33
M  V30 40 1 32 34
M  V30 41 1 32 35
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