CAS号:39089-30-0-多根乌头碱 - Karacoline-科华智慧

1. 主信息

英文名:	Karacoline
中文名:	多根乌头碱
CAS编号:	39089-30-0
化学分子式：	C₂₂H₃₅NO₄
化学分子量：	377.5 g/mol
SMILES：	CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)C
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	5500	点击购买	-	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 62 67 0 1 0 0 0 0 0999 V2000 1.8559 0.1583 2.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.1653 -2.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 1.4479 0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 -1.1524 -0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -1.4901 -0.1419 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8272 0.7817 -0.4856 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5547 1.5376 -0.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6897 1.2026 0.7538 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5891 -0.6989 -0.0784 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0163 -0.4857 1.3496 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5151 1.4186 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4490 0.0194 1.3072 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9219 0.6159 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1045 0.5371 0.6367 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5677 1.0331 -1.8396 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4422 1.1103 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 0.7635 -1.1782 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8839 1.7008 0.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4198 -1.0093 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 -1.0091 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 0.9124 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -0.7181 -0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9316 1.6863 -1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 0.9890 1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 -2.9172 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 -3.7283 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 -2.5404 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 2.6071 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 2.2917 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 -1.1685 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 -1.3905 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 2.2059 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 0.1892 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 1.4154 2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 1.7218 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 0.2890 -2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 1.9669 -2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 0.9835 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 2.7446 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 -2.0161 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -1.0703 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 -1.3237 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 -1.4654 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 1.5216 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 0.0132 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -1.3102 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4448 1.7508 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 2.7139 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 0.5465 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6463 0.6969 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1407 2.0788 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4764 0.9666 3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -3.2545 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 -3.1398 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -0.5017 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 1.9998 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 -3.6270 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -3.4517 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -4.7920 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -2.8604 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 -3.1214 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 -2.7635 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 52 1 0 0 0 0 2 15 1 0 0 0 0 2 55 1 0 0 0 0 3 18 1 0 0 0 0 3 56 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 10 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 31 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 12 19 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 23 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

4.2 InChl

InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1

4.3 InChlKey

HKQZUYOVMYOFIT-VHNBHZRZSA-N

4.4 Canonical SMILES

CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)C

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.8962 -2.09938 0 0
M  V30 2 C -2.45899 -2.15337 0 0
M  V30 3 N -2.60445 -1.60703 0 0
M  V30 4 C -3.16013 -1.50278 0 0
M  V30 5 C -2.47035 -1.87565 0 0
M  V30 6 C -2.37231 -2.62999 0 0
M  V30 7 C -1.62086 -3.03619 0 0
M  V30 8 C -0.878247 -2.49928 0 0
M  V30 9 C -0.943616 -1.78333 0 0
M  V30 10 C -1.61992 -1.13931 0 0
M  V30 11 C -1.63553 -0.109935 0 0
M  V30 12 C -2.07449 -0.109935 0 0
M  V30 13 C -2.08649 -1.16554 0 0
M  V30 14 C -1.31725 0.044829 0 0
M  V30 15 C -0.9906 -0.769129 0 0
M  V30 16 C -0.150559 -1.02124 0 0
M  V30 17 C 0.570305 -0.521658 0 0
M  V30 18 C 0.250413 -1.22525 0 0
M  V30 19 C -0.517596 -1.13844 0 0
M  V30 20 C -0.67236 -0.381191 0 0
M  V30 21 C 0 0 0 0
M  V30 22 O 0.0964441 0.85321 0 0
M  V30 23 O -0.0161064 -1.86929 0 0
M  V30 24 C 0.785555 -2.17688 0 0
M  V30 25 O -1.44764 0.893514 0 0
M  V30 26 O -0.133589 -2.83799 0 0
M  V30 27 C -2.53137 -3.51065 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 27
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 26
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 12 13
M  V30 19 1 12 14
M  V30 20 1 14 20
M  V30 21 1 14 15
M  V30 22 1 14 25
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 16 23
M  V30 26 1 17 21
M  V30 27 1 17 18
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 23 24
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
草乌叶	Kusnezoff Monkshood Leaf	Folium Aconiti Kusnezoffii
常山	root of antifebrile Dichroa	Radix Dichroae
川乌	root of Common Monkshood	Radix Aconiti
冬虫夏草	Chinese Caterpillar Fungus	Cordyceps
多根乌头	Manyroot Monkshood	Aconitum karakolicum
附子	Common Monkshood Daughter Root	Radix Aconiti Lateralis
粳米	Rice	Oryza sativa
乌头	Common Monkshood Equivalent plant: Aconitum karako	Aconitum carmichaeli
飞燕草	Fivestyle Larkspur	Delphinium pentagynum

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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