CAS号:143120-46-1-新对叶百部碱 - Neotuberostemonine-科华智慧

1. 主信息

英文名:	Neotuberostemonine
中文名:	新对叶百部碱
CAS编号:	143120-46-1
化学分子式：	C₂₂H₃₃NO₄
化学分子量：	375.5 g/mol
SMILES：	CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
来源：	-
结构类型：	-
其它名称或标识：	neotuberostemonine

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	5mg	HPLC≥98%	768	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 60 64 0 1 0 0 0 0 0999 V2000 3.7291 0.9061 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -0.7404 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 3.0425 -0.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7325 -1.0070 0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -0.9272 -0.5748 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7804 0.9353 -0.8058 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5852 -0.5598 -1.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4850 1.2340 0.5435 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8675 -1.3803 -0.8857 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4833 -1.1589 0.5124 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6839 0.3320 0.8082 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6652 1.4294 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 0.2934 -0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2037 2.5952 0.5850 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6953 -2.8518 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -2.0162 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 0.2865 -0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8190 -1.9002 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -3.7373 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 -3.3883 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 2.2569 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.5611 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 3.7878 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 -1.6960 2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 1.0831 -0.1137 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8797 -0.3220 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 1.9422 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 1.4008 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -0.6092 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 1.1535 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 -0.9771 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -1.5426 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 0.4549 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 2.3764 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 1.5677 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 0.3990 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 2.8456 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -3.2976 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -2.8930 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 -2.0844 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 -1.8414 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 0.0726 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -1.5827 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -2.9764 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -3.7399 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 -4.7709 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 -3.4838 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 -4.1459 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 2.3555 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 1.9411 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 4.6839 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 3.6508 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 3.9962 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 -0.6911 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -1.8837 2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -2.3943 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5139 1.0197 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 1.9414 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 2.9772 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9387 1.5639 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 21 2 0 0 0 0 4 26 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

4.2 InChl

InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1

4.3 InChlKey

GYOGHROCTSEKDY-UEIGSNQUSA-N

4.4 Canonical SMILES

CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C

4.5 lsomeric SMILES

CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.39016 2.47815 0 0
M  V30 2 C 1.52414 2.97815 0 0
M  V30 3 C 0.658114 2.47815 0 0
M  V30 4 C -0.207912 2.97815 0 0
M  V30 5 C -0.287019 3.73081 0 0
M  V30 6 C -0.875168 4.20708 0 0
M  V30 7 C -1.62783 4.12797 0 0
M  V30 8 C -2.1041 3.53982 0 0
M  V30 9 N -2.02499 2.78716 0 0
M  V30 10 C -1.07394 2.47815 0 0
M  V30 11 C -1.07394 1.47815 0 0
M  V30 12 C -2.02499 1.16913 0 0
M  V30 13 C -2.61278 1.97815 0 0
M  V30 14 C -3.61278 1.97815 0 0
M  V30 15 C -4.20056 1.16913 0 0
M  V30 16 C -5.15162 1.47815 0 0
M  V30 17 C -5.15162 2.47815 0 0
M  V30 18 O -5.96064 3.06593 0 0
M  V30 19 O -4.20056 2.78716 0 0
M  V30 20 C -5.96064 0.890362 0 0
M  V30 21 C -0.207912 0.978148 0 0
M  V30 22 C 0.658114 1.47815 0 0
M  V30 23 O 1.40126 0.809017 0 0
M  V30 24 C 0.994522 -0.104528 0 0
M  V30 25 O 1.49452 -0.970554 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 C -0.669131 -0.743145 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 22
M  V30 4 1 3 4
M  V30 5 1 4 10
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
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 1 11 21
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 14 19
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 17 19
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 23 24
M  V30 29 2 24 25
M  V30 30 1 24 26
M  V30 31 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
百部	Root of Japanese Stemo	Radix Stemoe
白术	rhizome of Largehead Atractylodes	Rhizoma Atractylodis macrocephalae

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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