CAS号:139742-20-4-- - Methylsyringin-科华智慧

1. 主信息

英文名:	Methylsyringin
中文名:	-
CAS编号:	139742-20-4
化学分子式：	C₁₈H₂₆O₉
化学分子量：	386.4 g/mol
SMILES：	COCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC
来源：	-
结构类型：	简单苯丙素类
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)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 53 54 0 1 0 0 0 0 0999 V2000 2.2991 1.0612 -0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 -0.8919 -0.9144 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -1.0012 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 1.6653 1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -2.4197 0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 3.7023 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 1.2798 -1.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -2.9265 0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9601 1.5091 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 -0.4364 0.6930 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5987 1.0709 0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4229 -1.0838 -0.1381 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2114 1.7049 0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1076 -0.3161 -0.0058 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2340 3.1879 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 -0.8246 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 0.2705 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 -1.8513 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 0.3391 -0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 -1.7828 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 -0.6875 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 -0.6159 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 1.1557 -3.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -4.0422 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 0.1496 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6160 0.1784 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3182 1.6052 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3906 -0.6545 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 1.2583 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -1.1519 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 1.6088 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -0.4047 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 3.7546 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 3.3463 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4733 -0.5602 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 1.5103 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -2.3806 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 3.1879 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.2180 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -2.5896 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5354 -1.2509 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 1.1226 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 2.0315 -3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.2583 -3.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 -4.4551 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -3.7518 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 -4.8120 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 0.7767 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 -0.4913 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2383 -0.1481 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9855 1.3074 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4988 0.9834 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5269 2.6467 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 36 1 0 0 0 0 5 12 1 0 0 0 0 5 37 1 0 0 0 0 6 15 1 0 0 0 0 6 38 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 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 21 22 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1

4.3 InChlKey

KDZYNPVXUQIVAO-LSUNSJSKSA-N

4.4 Canonical SMILES

COCC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC

4.5 lsomeric SMILES

COC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -1 0 0
M  V30 2 O 6.9282 -2.55351e-15 0 0
M  V30 3 C 6.06218 0.5 0 0
M  V30 4 C 5.19615 -2.44249e-15 0 0
M  V30 5 C 4.33013 0.5 0 0
M  V30 6 C 3.4641 -1.94289e-15 0 0
M  V30 7 C 3.4641 -1 0 0
M  V30 8 C 2.59808 -1.5 0 0
M  V30 9 C 1.73205 -1 0 0
M  V30 10 C 1.73205 -1.44329e-15 0 0
M  V30 11 C 2.59808 0.5 0 0
M  V30 12 O 0.866025 0.5 0 0
M  V30 13 C 0.866025 1.5 0 0
M  V30 14 O 0.866025 -1.5 0 0
M  V30 15 C -1.58406e-15 -1 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -1.73205 -1 0 0
M  V30 18 C -1.73205 1.55431e-15 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 O -0 -0 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 O -1.73205 2 0 0
M  V30 23 O -2.59808 0.5 0 0
M  V30 24 O -2.59808 -1.5 0 0
M  V30 25 O -0.866025 -2.5 0 0
M  V30 26 O 2.59808 -2.5 0 0
M  V30 27 C 1.73205 -3 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 1 3 4
M  V30 4 2 4 5
M  V30 5 1 5 6
M  V30 6 1 6 11
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 2 8 9
M  V30 10 1 8 26
M  V30 11 1 9 10
M  V30 12 1 9 14
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 1 12 13
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 25
M  V30 21 1 17 18
M  V30 22 1 17 24
M  V30 23 1 18 19
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 19 21
M  V30 27 1 21 22
M  V30 28 1 26 27
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