CAS号:34208-98-5-7-羟基千金子二萜醇 - 7beta-Hydroxylathyrol-科华智慧

1. 主信息

英文名:	7beta-Hydroxylathyrol
中文名:	7-羟基千金子二萜醇
CAS编号:	34208-98-5
化学分子式：	C₂₀H₃₀O₅
化学分子量：	350.4 g/mol
SMILES：	CC1CC2(C(C1O)C(C(=C)C(CC3C(C3(C)C)C=C(C2=O)C)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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%	640	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 57 0 1 0 0 0 0 0999 V2000 1.0217 0.5401 -1.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -3.0859 -1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -0.7442 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -2.9378 0.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 1.1025 1.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 0.3441 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -0.5443 0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8064 0.9110 0.6900 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0221 -1.1368 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 0.7456 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 0.1043 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 1.9865 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -0.5253 0.4779 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3864 0.7911 -0.1286 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2462 -2.3901 -0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4624 -0.4420 0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7797 1.0190 0.4492 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5696 1.7916 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -1.8369 -0.0063 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7669 2.2591 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -2.1097 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 1.3477 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 1.5296 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 3.5042 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -2.2233 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 -1.2669 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 1.1048 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -0.4124 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 -1.4497 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 -0.0113 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 0.8784 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 1.6874 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 -0.7102 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9251 1.0047 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1572 -0.1667 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 2.7277 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -0.4800 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 -3.0834 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 -1.1293 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.1386 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 2.6495 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 2.1860 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -1.8426 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 1.5030 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 0.9255 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 2.5664 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 1.3798 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 4.0309 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 4.2036 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 3.2850 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -3.3254 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 -0.7650 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -2.0850 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 -2.4671 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 -3.7476 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 47 1 0 0 0 0 2 15 1 0 0 0 0 2 51 1 0 0 0 0 3 16 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 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 20 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 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 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 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,3Z,5R,7S,9R,11R,12R,13S,14S)-1,9,11,13-tetrahydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one

4.2 InChl

InChI=1S/C20H30O5/c1-9-6-12-13(19(12,4)5)7-14(21)11(3)17(23)15-16(22)10(2)8-20(15,25)18(9)24/h6,10,12-17,21-23,25H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12+,13-,14+,15+,16-,17-,20+/m0/s1

4.3 InChlKey

NVDZRSWQWPPKAI-GNQYTXSHSA-N

4.4 Canonical SMILES

CC1CC2(C(C1O)C(C(=C)C(CC3C(C3(C)C)C=C(C2=O)C)O)O)O

4.5 lsomeric SMILES

C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](C(=C)[C@@H](C[C@H]3[C@H](C3(C)C)/C=C(\C2=O)/C)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.33262 0.419333 0 0
M  V30 2 C 2.37312 0.701065 0 0
M  V30 3 C 1.58122 0.0904175 0 0
M  V30 4 C 0.75575 0.654861 0 0
M  V30 5 C 1.03748 1.61435 0 0
M  V30 6 C 2.03707 1.64291 0 0
M  V30 7 O 2.60152 2.46838 0 0
M  V30 8 C 0.75575 2.57385 0 0
M  V30 9 C 7.75015e-16 3.22871 0 0
M  V30 10 C 0.415415 4.13834 0 0
M  V30 11 C -0.989821 3.37102 0 0
M  V30 12 C -1.89945 2.95561 0 0
M  V30 13 C -2.44009 2.11435 0 0
M  V30 14 C -2.44009 1.11435 0 0
M  V30 15 C -3.30612 1.61435 0 0
M  V30 16 C -4.17215 2.11435 0 0
M  V30 17 C -4.17215 1.11435 0 0
M  V30 18 C -1.89945 0.2731 0 0
M  V30 19 C -0.989821 -0.142315 0 0
M  V30 20 C -0 -0 0 0
M  V30 21 O 0.415415 -0.909632 0 0
M  V30 22 C -1.13214 -1.13214 0 0
M  V30 23 O -1.13214 4.36084 0 0
M  V30 24 O 1.597 3.11449 0 0
M  V30 25 O -0.0483828 1.24931 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 20
M  V30 6 1 4 5
M  V30 7 1 4 25
M  V30 8 1 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 1 8 9
M  V30 12 1 8 24
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 12
M  V30 16 1 11 23
M  V30 17 1 12 13
M  V30 18 1 13 15
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 18
M  V30 22 1 15 16
M  V30 23 1 15 17
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 1 19 22
M  V30 27 2 20 21
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