CAS号:73981-34-7-尾叶香茶菜丙素 - Kamebakaurin-科华智慧

1. 主信息

英文名:	Kamebakaurin
中文名:	尾叶香茶菜丙素
CAS编号:	73981-34-7
化学分子式：	C₂₀H₃₀O₅
化学分子量：	350.4 g/mol
SMILES：	CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C
来源：	-
结构类型：	-
其它名称或标识：	1,7,14,20-tetrahydroxykaur-16-en-15-one (1alpha,7alpha,14R) kamebakaurin

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	5mg	HPLC≥98%	768	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 55 58 0 1 0 0 0 0 0999 V2000 1.3049 3.0153 0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 1.3974 1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -2.8847 -0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -2.3422 1.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 1.1174 -2.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -0.6003 -0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3658 -0.6031 -0.6184 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2649 0.5910 -0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7313 0.8438 -0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5458 1.9384 -0.2977 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9142 0.2850 1.2433 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2565 0.9979 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 1.9352 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 -1.9774 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -1.6010 -0.9672 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9092 -0.8355 0.9160 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1209 -2.1178 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 0.5654 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -1.0350 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 -0.3181 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 -1.1312 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 -0.3008 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 2.1047 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 1.4321 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 -0.4764 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -0.4427 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 1.0180 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 2.1563 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -0.0383 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 2.9254 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 1.8152 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -2.0953 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -2.8365 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -1.7694 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -0.9776 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -2.4387 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -2.9253 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -1.0892 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.3749 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0774 -0.1002 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 -0.9401 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 -1.9908 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -0.5203 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 3.0712 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 1.8534 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 2.2447 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 2.4412 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 1.4532 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 0.7662 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 3.8382 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 2.0756 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -3.4913 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 -1.1005 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 -0.0075 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -2.9699 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 11 1 0 0 0 0 2 51 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 19 1 0 0 0 0 4 55 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 20 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

4.2 InChl

InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1

4.3 InChlKey

WHSUEVLJUHPROF-BIGDWJEQSA-N

4.4 Canonical SMILES

CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C

4.5 lsomeric SMILES

CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.24228 -1.06176 0 0
M  V30 2 C -2.82904 -1.7775 0 0
M  V30 3 C -2.82904 -2.61453 0 0
M  V30 4 C -2.10415 -3.03305 0 0
M  V30 5 C -1.37926 -2.61453 0 0
M  V30 6 C -1.37926 -1.7775 0 0
M  V30 7 C -2.10415 -1.35898 0 0
M  V30 8 C -2.10415 -0.521948 0 0
M  V30 9 C -1.37926 -0.103432 0 0
M  V30 10 C -0.65437 -0.521948 0 0
M  V30 11 C -0.65437 -1.35898 0 0
M  V30 12 C 6.46852e-05 -1.88093 0 0
M  V30 13 C 0.816144 -1.69457 0 0
M  V30 14 C 1.17946 -0.940457 0 0
M  V30 15 C 0.191384 -1.0426 0 0
M  V30 16 O 0.0982568 -1.45067 0 0
M  V30 17 C 0.816137 -0.186255 0 0
M  V30 18 C 1.33391 0.46312 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -0.184861 0.809695 0 0
M  V30 21 O -1.37926 0.723034 0 0
M  V30 22 C 0.052219 -2.60396 0 0
M  V30 23 O 0.052219 -3.43043 0 0
M  V30 24 O -0.663521 -3.02776 0 0
M  V30 25 C -3.65551 -1.7775 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 25
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 5 24
M  V30 9 1 6 11
M  V30 10 1 6 7
M  V30 11 1 6 22
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 21
M  V30 16 1 10 15
M  V30 17 1 10 19
M  V30 18 1 10 11
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 14 17
M  V30 24 1 15 16
M  V30 25 2 17 18
M  V30 26 1 17 19
M  V30 27 2 19 20
M  V30 28 1 22 23
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