CAS号:60314-89-8-缝籽嗪甲醚 - Geissoschizine methyl ether-科华智慧

1. 主信息

英文名:	Geissoschizine methyl ether
中文名:	缝籽嗪甲醚
CAS编号:	60314-89-8
化学分子式：	C₂₂H₂₆N₂O₃
化学分子量：	366.5 g/mol
SMILES：	CC=C1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
来源：	钩藤
结构类型：	吲哚类生物碱
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%	1300	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 53 56 0 1 0 0 0 0 0999 V2000 0.2628 -2.7431 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -1.9508 -2.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 -2.8726 1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 2.4756 0.5280 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2971 -0.0100 1.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 1.4834 1.4511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7521 0.3297 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -0.3239 0.5846 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5674 1.0635 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4418 3.5320 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 1.8660 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 1.7667 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 3.0188 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 0.7679 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 1.0661 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 -0.0448 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 -1.2519 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 0.7733 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 1.2666 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -0.9655 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 -2.3720 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -1.1091 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 -0.2917 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 0.3522 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 -0.7460 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -3.8141 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -1.2663 -3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 2.0123 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -0.4130 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 0.7545 2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2539 -0.9358 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 4.0578 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 4.2903 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 1.5051 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 2.6575 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 3.7950 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 2.8220 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -0.6854 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 1.5945 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 2.1186 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 -1.8201 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -0.3741 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6815 -0.1356 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -1.2982 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0945 -0.2524 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 0.5023 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -1.4435 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -3.5267 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -4.0132 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -4.7190 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -1.9555 -3.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 -0.4014 -2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 -0.9532 -4.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 21 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 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

methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

4.2 InChl

InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20,23H,9-12H2,1-3H3/b14-4-,18-13-/t17-,20-/m0/s1

4.3 InChlKey

VAMJZLUOKJRHOW-XEASWFAXSA-N

4.4 Canonical SMILES

CC=C1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34

4.5 lsomeric SMILES

C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)NC4=CC=CC=C34

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.90688 2.4009 0 0
M  V30 2 C 5.03417 2.90506 0 0
M  V30 3 C 4.1612 2.40135 0 0
M  V30 4 C 4.16095 1.4407 0 0
M  V30 5 N 3.32887 0.960589 0 0
M  V30 6 C 3.32868 -0.000663365 0 0
M  V30 7 C 2.49666 -0.480874 0 0
M  V30 8 C 1.66434 -0.000331682 0 0
M  V30 9 C 1.66453 0.960921 0 0
M  V30 10 C 2.49705 1.44113 0 0
M  V30 11 C 2.4973 2.40178 0 0
M  V30 12 C 3.32937 2.88189 0 0
M  V30 13 C 3.32963 3.88976 0 0
M  V30 14 C 2.45692 4.39393 0 0
M  V30 15 O 2.45719 5.4018 0 0
M  V30 16 C 1.58448 5.90596 0 0
M  V30 17 C 4.20261 4.39347 0 0
M  V30 18 O 4.20287 5.40134 0 0
M  V30 19 O 5.07531 3.88931 0 0
M  V30 20 C 5.94829 4.39302 0 0
M  V30 21 N 0.832707 1.44146 0 0
M  V30 22 C 0.000191566 0.961253 0 0
M  V30 23 C -0.832133 1.4418 0 0
M  V30 24 C -1.66415 0.961584 0 0
M  V30 25 C -1.66434 0.000331682 0 0
M  V30 26 C -0.832516 -0.480211 0 0
M  V30 27 C 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 12
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 27
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 9 21
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 2 17 18
M  V30 22 1 17 19
M  V30 23 1 19 20
M  V30 24 1 21 22
M  V30 25 1 22 27
M  V30 26 2 22 23
M  V30 27 1 23 24
M  V30 28 2 24 25
M  V30 29 1 25 26
M  V30 30 2 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
冬瓜皮	Chinese Waxgourd Peel	Exocarpium Benincasae
杜仲叶	Eucommiae Folium	-
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
水杨梅根	-	-
水杨梅	-	-

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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