CAS号:29836-27-9-山栀苷 - Shanzhiside-科华智慧

1. 主信息

英文名:	Shanzhiside
中文名:	山栀苷
CAS编号:	29836-27-9
化学分子式：	C₁₆H₂₄O₁₁
化学分子量：	392.35 g/mol
SMILES：	CC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
来源：	栀子
结构类型：	单萜类
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	10mg	HPLC≥95%	1200	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	2000	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 51 53 0 1 0 0 0 0 0999 V2000 2.6939 3.1904 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 0.8345 0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -1.0145 1.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 0.6512 -1.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -0.4436 -0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 1.4236 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 1.3259 1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7117 -1.1569 -0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -1.0107 1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -3.0631 0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -2.6243 -2.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 1.0747 0.3903 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7779 2.1724 -0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0295 0.3113 0.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2641 0.3395 -1.3464 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3658 1.4473 -1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 0.1150 0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9745 -1.0673 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 2.8933 -1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 0.0872 0.6503 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8440 -1.6055 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 1.0295 1.0508 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3961 0.3469 0.9195 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5386 -0.3476 -0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3196 -1.2260 -0.7259 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2040 -1.8457 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 -1.8374 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 1.5305 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 0.8848 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.6172 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 2.1295 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 0.9786 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -0.2620 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 3.7059 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 2.2266 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 3.3585 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 3.5910 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 -0.7307 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 -2.5647 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 1.5226 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 1.9447 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 -0.3606 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 0.4078 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -2.0467 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -1.0645 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 -2.4792 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 0.6240 2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2805 0.8634 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6050 -1.8349 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1033 -1.4969 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -2.0449 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 37 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 22 1 0 0 0 0 6 47 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 26 1 0 0 0 0 9 50 1 0 0 0 0 10 26 2 0 0 0 0 11 27 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

4.2 InChl

InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1

4.3 InChlKey

YSIFYNVXJOGADM-KDYWOABDSA-N

4.4 Canonical SMILES

CC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.67338 1.03048 0 0
M  V30 2 C 3.67201 0.978148 0 0
M  V30 3 C 4.66654 1.08268 0 0
M  V30 4 C 5.07327 0.169131 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 3.4641 -1.22125e-15 0 0
M  V30 7 C 2.59808 -0.5 0 0
M  V30 8 O 2.59808 -1.5 0 0
M  V30 9 C 3.4641 -2 0 0
M  V30 10 C 4.33013 -1.5 0 0
M  V30 11 C 5.19615 -2 0 0
M  V30 12 O 5.19615 -3 0 0
M  V30 13 O 6.06218 -1.5 0 0
M  V30 14 O 1.73205 -9.15934e-16 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 C -2.35922e-16 -2 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 O 0 -0 0 0
M  V30 21 C -1.73205 -2.35922e-16 0 0
M  V30 22 O -1.73205 1 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 24 O -8.04912e-16 -3 0 0
M  V30 25 O 1.73205 -2 0 0
M  V30 26 O 6.05142 -0.0387811 0 0
M  V30 27 O 3.92197 1.9464 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 2 27
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 26
M  V30 8 1 5 10
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 14
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 11 12
M  V30 17 1 11 13
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 16 25
M  V30 23 1 17 18
M  V30 24 1 17 24
M  V30 25 1 18 19
M  V30 26 1 18 23
M  V30 27 1 19 20
M  V30 28 1 19 21
M  V30 29 1 21 22
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
花叶假杜鹃	-	Barleria lupulina
火炭母草	Chinese Knotweed	Polygonum chinense
天荞麦根	Golden Buckwheat Root	Fagopyrum cymosum [Syn. Polygonum cymosum ]
天竺黄	Chinese schinzostachyum Tabasheer	Concretio Silicea Bambusae
栀子	fruit of Cape Jasmine	Fructus Gardeniae

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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