CAS号:1473419-87-2-Ternatumoside II - 3-(((2S,3R,4R,5S,6S)-3,5-Dihydroxy-6-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one-科华智慧

1. 主信息

英文名:	3-(((2S,3R,4R,5S,6S)-3,5-Dihydroxy-6-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
中文名:	Ternatumoside II
CAS编号:	1473419-87-2
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2400	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 76 0 1 0 0 0 0 0999 V2000 3.4200 1.3383 0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 2.1867 1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -0.3269 -0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 3.7956 -0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 0.7477 2.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 0.3303 -0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1916 2.0158 0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8495 -0.2013 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 -1.4275 -2.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 4.5515 0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 -1.7709 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 2.0886 -0.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2933 2.6385 -1.2015 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3462 -0.9337 -0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -5.3902 1.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 1.5040 0.5247 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6272 2.9550 0.7112 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1759 0.5493 1.3132 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2662 0.8994 -0.0955 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1278 3.0875 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6998 0.7362 0.4085 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6039 0.1615 -0.6795 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3040 0.8074 1.0253 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9765 -1.0733 -1.3278 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5322 -0.7850 -1.7529 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3780 4.4975 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 -2.0272 -2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -0.0776 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -1.3363 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0469 0.9292 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 0.4584 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 -2.3984 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 -0.8730 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4916 1.3288 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0113 -1.3432 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -3.0419 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 -2.7598 -0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8042 0.8560 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0638 -0.4773 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -4.0468 1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 -3.7647 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -4.4082 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 1.2663 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 3.2861 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 -0.4865 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 1.6731 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 2.8694 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 0.1011 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8395 0.9216 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 0.2738 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 -1.9158 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 -0.0201 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 5.2454 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 4.7421 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -1.7953 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -2.4177 -3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 -2.8169 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 3.5061 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 0.0695 3.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 2.5986 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6756 -0.8868 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7114 -0.7022 -3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 5.4545 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2159 -2.3815 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -2.7698 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -2.2752 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6236 1.5325 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 -4.5400 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 -4.0425 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 2.8530 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9452 -0.2026 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -5.7246 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 58 1 0 0 0 0 5 18 1 0 0 0 0 5 59 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 21 1 0 0 0 0 7 60 1 0 0 0 0 8 22 1 0 0 0 0 8 61 1 0 0 0 0 9 24 1 0 0 0 0 9 62 1 0 0 0 0 10 26 1 0 0 0 0 10 63 1 0 0 0 0 11 29 1 0 0 0 0 11 33 1 0 0 0 0 12 30 2 0 0 0 0 13 34 1 0 0 0 0 13 70 1 0 0 0 0 14 39 1 0 0 0 0 14 71 1 0 0 0 0 15 42 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 64 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 2 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 40 42 2 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22-,24-,26+,27+/m1/s1

4.3 InChlKey

YFPYXTNSQOUHPS-BJFAUXDDSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 4.5 0 0
M  V30 2 C 7.79423 3.5 0 0
M  V30 3 C 8.66025 3 0 0
M  V30 4 C 8.66025 2 0 0
M  V30 5 C 7.79423 1.5 0 0
M  V30 6 C 6.9282 2 0 0
M  V30 7 O 6.9282 3 0 0
M  V30 8 O 6.06218 1.5 0 0
M  V30 9 C 5.19615 2 0 0
M  V30 10 C 5.19615 3 0 0
M  V30 11 C 4.33013 3.5 0 0
M  V30 12 O 3.4641 3 0 0
M  V30 13 C 3.4641 2 0 0
M  V30 14 C 4.33013 1.5 0 0
M  V30 15 O 4.33013 0.5 0 0
M  V30 16 O 2.59808 1.5 0 0
M  V30 17 C 1.73205 2 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 O -2.45416e-15 2 0 0
M  V30 20 C -2.79306e-15 3 0 0
M  V30 21 C -0.866025 3.5 0 0
M  V30 22 C -0.866025 4.5 0 0
M  V30 23 C -7.02358e-15 5 0 0
M  V30 24 C 0.866025 4.5 0 0
M  V30 25 C 0.866025 3.5 0 0
M  V30 26 C 1.73205 3 0 0
M  V30 27 O 2.59808 3.5 0 0
M  V30 28 O 1.73205 5 0 0
M  V30 29 O -1.73205 5 0 0
M  V30 30 C 0.866025 0.5 0 0
M  V30 31 C 1.73205 1.44329e-15 0 0
M  V30 32 C 1.73205 -1 0 0
M  V30 33 C 0.866025 -1.5 0 0
M  V30 34 C 3.38902e-16 -1 0 0
M  V30 35 C 0 -0 0 0
M  V30 36 O 0.866025 -2.5 0 0
M  V30 37 C 4.33013 4.5 0 0
M  V30 38 O 3.4641 5 0 0
M  V30 39 O 6.06218 3.5 0 0
M  V30 40 O 7.79423 0.5 0 0
M  V30 41 O 9.52628 1.5 0 0
M  V30 42 O 9.52628 3.5 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 3 4
M  V30 5 1 3 42
M  V30 6 1 4 5
M  V30 7 1 4 41
M  V30 8 1 5 6
M  V30 9 1 5 40
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 39
M  V30 17 1 11 12
M  V30 18 1 11 37
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 16 17
M  V30 24 1 17 26
M  V30 25 2 17 18
M  V30 26 1 18 19
M  V30 27 1 18 30
M  V30 28 1 19 20
M  V30 29 1 20 25
M  V30 30 2 20 21
M  V30 31 1 21 22
M  V30 32 2 22 23
M  V30 33 1 22 29
M  V30 34 1 23 24
M  V30 35 2 24 25
M  V30 36 1 24 28
M  V30 37 1 25 26
M  V30 38 2 26 27
M  V30 39 1 30 35
M  V30 40 2 30 31
M  V30 41 1 31 32
M  V30 42 2 32 33
M  V30 43 1 33 34
M  V30 44 1 33 36
M  V30 45 2 34 35
M  V30 46 1 37 38
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