CAS号:6836-11-9-德尔塔林 - Deltaline-科华智慧

1. 主信息

英文名:	Deltaline
中文名:	德尔塔林
CAS编号:	6836-11-9
化学分子式：	C₂₇H₄₁NO₈
化学分子量：	507.6 g/mol
SMILES：	CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C
来源：	-
结构类型：	-
其它名称或标识：	deltaline

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	20mg	HPLC≥98%	960	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 77 83 0 1 0 0 0 0 0999 V2000 -0.2329 0.2633 -2.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 1.4985 -1.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 0.7830 2.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 2.6317 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -2.6780 1.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 0.9176 0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -2.1471 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 3.7734 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -1.5421 -1.1886 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8161 -0.4258 0.8489 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0853 0.2530 -1.2165 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5502 0.0020 1.5577 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5431 -1.0134 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6784 0.8158 0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5402 0.4259 -0.7489 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5873 0.8273 0.7336 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8896 1.4046 -0.7948 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0801 0.3071 -0.0917 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6014 -1.3514 1.8457 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3855 -1.2182 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -1.0506 1.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9260 0.4654 1.3956 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4896 -0.7671 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 -0.5806 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 -1.6937 0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8190 -0.5090 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -0.8035 2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 1.4948 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 1.2160 -2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -2.3036 -2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -3.0581 -2.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 3.6192 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -3.5446 2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 2.3399 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 -2.8574 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 4.5060 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -1.8426 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 1.5191 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 1.9009 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 1.6524 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -1.4253 2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -2.1837 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 -1.2157 3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5555 -1.4874 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 0.8672 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 -1.3716 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 -0.3380 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 0.0371 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -1.0984 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 -2.5866 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 0.0273 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -1.4556 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 -1.4551 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.1293 2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 1.0251 3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 2.1949 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 1.1357 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 2.0318 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 0.8037 -3.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 2.1441 -3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 -1.6694 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -3.0450 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -3.7818 -3.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -3.6191 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -2.3979 -3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -3.4779 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 -4.5696 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -3.3732 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 2.7852 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 2.7505 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0659 2.6133 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 -3.3875 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -3.6055 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 -2.1872 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 3.9265 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 4.9517 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 5.3096 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 55 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 19 1 0 0 0 0 5 33 1 0 0 0 0 6 22 1 0 0 0 0 6 34 1 0 0 0 0 7 25 1 0 0 0 0 7 35 1 0 0 0 0 8 32 2 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 44 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 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,2S,3S,4S,5R,6S,8R,12S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate

4.2 InChl

InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1

4.3 InChlKey

DTTPWCNKTMQMTE-DZZCPBQSSA-N

4.4 Canonical SMILES

CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C

4.5 lsomeric SMILES

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.77262 0.539008 0 0
M  V30 2 C 2.81982 -0.0462017 0 0
M  V30 3 N 2.25025 -0.188632 0 0
M  V30 4 C 2.13326 -0.763968 0 0
M  V30 5 C 2.53128 -0.0536185 0 0
M  V30 6 C 3.31607 0.0362918 0 0
M  V30 7 C 3.74967 0.81014 0 0
M  V30 8 C 3.20388 1.58967 0 0
M  V30 9 C 2.45946 1.53307 0 0
M  V30 10 C 1.78011 0.840992 0 0
M  V30 11 C 0.711042 0.840992 0 0
M  V30 12 C 0.704129 0.38521 0 0
M  V30 13 C 1.8 0.356134 0 0
M  V30 14 C 0.55536 1.17391 0 0
M  V30 15 C 1.40565 1.50026 0 0
M  V30 16 C 1.68066 2.36852 0 0
M  V30 17 C 1.17328 3.12488 0 0
M  V30 18 C 1.8988 2.78165 0 0
M  V30 19 C 1.79657 1.98557 0 0
M  V30 20 C 1.00786 1.8368 0 0
M  V30 21 C 0.622653 2.54093 0 0
M  V30 22 O -0.261735 2.65451 0 0
M  V30 23 C -0.605569 3.4772 0 0
M  V30 24 O 1.90369 1.10038 0 0
M  V30 25 O 2.56332 2.49477 0 0
M  V30 26 C 2.89532 3.32231 0 0
M  V30 27 O -0.240712 1.27615 0 0
M  V30 28 C -0.583944 0.55063 0 0
M  V30 29 O -0 -0 0 0
M  V30 30 O -0.568438 2.14003 0 0
M  V30 31 C -0.952605 1.89467 0 0
M  V30 32 O -1.35718 2.10469 0 0
M  V30 33 C -0.932201 1.43929 0 0
M  V30 34 O 3.52326 2.26448 0 0
M  V30 35 C 3.09714 2.8775 0 0
M  V30 36 C 4.13415 -0.137807 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 13
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 5 36
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 34
M  V30 13 1 9 13
M  V30 14 1 9 19
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 11 30
M  V30 19 1 12 29
M  V30 20 1 12 13
M  V30 21 1 12 14
M  V30 22 1 14 20
M  V30 23 1 14 15
M  V30 24 1 14 27
M  V30 25 1 15 16
M  V30 26 1 16 17
M  V30 27 1 16 25
M  V30 28 1 17 21
M  V30 29 1 17 18
M  V30 30 1 18 19
M  V30 31 1 19 20
M  V30 32 1 19 24
M  V30 33 1 20 21
M  V30 34 1 21 22
M  V30 35 1 22 23
M  V30 36 1 25 26
M  V30 37 1 27 28
M  V30 38 1 28 29
M  V30 39 1 30 31
M  V30 40 2 31 32
M  V30 41 1 31 33
M  V30 42 1 34 35
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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