CAS号:29307-60-6-京尼平龙胆双糖苷 - Genipin 1-gentiobioside-科华智慧

1. 主信息

英文名:	Genipin 1-gentiobioside
中文名:	京尼平龙胆双糖苷
CAS编号:	29307-60-6
化学分子式：	C₂₃H₃₄O₁₅
化学分子量：	550.5 g/mol
SMILES：	COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	栀子
结构类型：	单萜类
其它名称或标识：	genipin 1-beta-gentiobioside genipin 1-gentiobioside

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%	800	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 72 75 0 1 0 0 0 0 0999 V2000 -2.0615 -1.9072 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -1.7945 -0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 -1.1995 0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 -0.0561 0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 0.4218 0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 -4.5334 0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 -4.2076 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -5.8786 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -0.2562 -3.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 2.5920 -0.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 4.4660 0.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 3.4717 0.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 2.6013 0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8414 1.8971 2.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -0.7054 0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 0.1507 -1.0974 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0447 1.3116 -0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6242 -0.7614 -0.0087 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0792 2.5041 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 0.9027 -1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 -2.4267 0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3889 -2.2536 0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8908 -3.9332 -0.1567 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6083 -3.7455 0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3542 -4.5474 0.4836 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0929 2.1851 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6672 0.9454 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -1.4197 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 0.2498 -2.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 0.7886 -0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4437 -0.2288 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 2.2318 0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1605 3.1910 -0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4506 2.6800 0.5182 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6983 1.2157 0.1482 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6311 1.8536 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 0.6491 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1904 3.5457 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 -0.4344 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 1.5485 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 -0.2106 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 3.4438 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 2.5876 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 -2.2457 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -2.0604 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -4.1472 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 -3.9188 -0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -4.6286 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 2.9079 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 -1.5469 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -1.7396 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 0.6601 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -0.5790 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 0.9522 -3.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.3188 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9427 -0.5678 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 3.3579 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 2.7995 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8629 1.1067 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0561 -4.3588 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -4.0472 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 -6.3719 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8341 1.1825 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 0.6782 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 2.5227 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 0.4929 -4.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 4.7693 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3003 3.2995 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -1.1752 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0163 3.0279 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7270 4.2715 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5822 4.0769 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 28 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 5 35 1 0 0 0 0 6 23 1 0 0 0 0 6 60 1 0 0 0 0 7 24 1 0 0 0 0 7 61 1 0 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 9 29 1 0 0 0 0 9 66 1 0 0 0 0 10 32 1 0 0 0 0 10 65 1 0 0 0 0 11 33 1 0 0 0 0 11 67 1 0 0 0 0 12 34 1 0 0 0 0 12 68 1 0 0 0 0 13 36 1 0 0 0 0 13 38 1 0 0 0 0 14 36 2 0 0 0 0 15 37 1 0 0 0 0 15 69 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 27 36 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

4.2 InChl

InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1

4.3 InChlKey

FYZYXYLPBWLLGI-AUOPOVQUSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 3 0 0
M  V30 2 O 5.19615 2 0 0
M  V30 3 C 4.33013 1.5 0 0
M  V30 4 O 3.4641 2 0 0
M  V30 5 C 4.33013 0.5 0 0
M  V30 6 C 3.4641 -4.21885e-15 0 0
M  V30 7 O 3.4641 -1 0 0
M  V30 8 C 4.33013 -1.5 0 0
M  V30 9 C 5.19615 -1 0 0
M  V30 10 C 5.19615 -5.10703e-15 0 0
M  V30 11 C 6.14721 0.309017 0 0
M  V30 12 C 6.73499 -0.5 0 0
M  V30 13 C 6.14721 -1.30902 0 0
M  V30 14 C 6.45623 -2.26007 0 0
M  V30 15 O 5.7871 -3.00322 0 0
M  V30 16 O 4.33013 -2.5 0 0
M  V30 17 C 3.4641 -3 0 0
M  V30 18 C 3.4641 -4 0 0
M  V30 19 C 2.59808 -4.5 0 0
M  V30 20 C 1.73205 -4 0 0
M  V30 21 C 1.73205 -3 0 0
M  V30 22 O 2.59808 -2.5 0 0
M  V30 23 C 0.866025 -2.5 0 0
M  V30 24 O 0.866025 -1.5 0 0
M  V30 25 C -4.44089e-16 -1 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C -1.73205 -1 0 0
M  V30 28 C -1.73205 1.22125e-15 0 0
M  V30 29 C -0.866025 0.5 0 0
M  V30 30 O 0 0 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 O -1.73205 2 0 0
M  V30 33 O -2.59808 0.5 0 0
M  V30 34 O -2.59808 -1.5 0 0
M  V30 35 O -0.866025 -2.5 0 0
M  V30 36 O 0.866025 -4.5 0 0
M  V30 37 O 2.59808 -5.5 0 0
M  V30 38 O 4.33013 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 16
M  V30 11 1 9 13
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 16 17
M  V30 19 1 17 22
M  V30 20 1 17 18
M  V30 21 1 18 19
M  V30 22 1 18 38
M  V30 23 1 19 20
M  V30 24 1 19 37
M  V30 25 1 20 21
M  V30 26 1 20 36
M  V30 27 1 21 22
M  V30 28 1 21 23
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 25 30
M  V30 32 1 25 26
M  V30 33 1 26 27
M  V30 34 1 26 35
M  V30 35 1 27 28
M  V30 36 1 27 34
M  V30 37 1 28 29
M  V30 38 1 28 33
M  V30 39 1 29 30
M  V30 40 1 29 31
M  V30 41 1 31 32
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
玳玳花	Citrus Aurantium	-
地黄	Radix Rehmanniae	-
杜仲	Eucommia bark	Cortex Eucommiae
水蛭	Bigflower Cape Jasmine	Gardenia jasminoides var. grandiflora
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