| InChIKey | PHDZNMWTZQPAEW-REUUPLRESA-N |
| Inchi | 1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26?,27-,28-,29-,31+,32+,33-,34+/m1/s1 |
| SMILES | O(C(C([H])([H])[H])=O)[C@]12C([H])([H])[C@@]([H])([C@@]3([C@@]([H])([C@@]1([H])[C@@]([H])(C3([H])[H])[C@@]13[C@]([H])(C([H])([H])[C@]([H])([C@@]4(C([H])([H])OC([H])([H])[H])C([H])([H])N(C([H])([H])C([H])([H])[H])[C@]1([H])C2([H])C([H])([C@@]34[H])OC([H])([H])[H])O[H])OC([H])([H])[H])OC(C1C([H])=C([H])C([H])=C([H])C=1[H])=O)O[H])OC([H])([H])[H] |
| LogP | 1.61520 |
| PSA | 133.22000 |
| 折射率 | 1.5960 (estimate) |
| 沸点 | 666.59°C (rough estimate) |
| 熔点 | 193-195 ºC |
| 颜色与性状 | Powder |
| 比旋光度 | D21 +18.28° (c = 2.18 in alc) |
| 密度 | 1.33 |
| 精确分子量 | 629.32000 |
| 氢键供体数量 | 2 |
| 氢键受体数量 | 11 |
| 可旋转化学键数量 | 11 |
| 同位素质量 | 629.31999670 g/mol |
| 重原子数量 | 45 |
| 复杂度 | 1180 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 14 |
| 不确定原子立构中心数量 | 0 |
| 确定化学键立构中心数量 | 0 |
| 不确定化学键立构中心数量 | 0 |
| 共价键单元数量 | 1 |
| 疏水参数计算参考值（XlogP） | 1.3 |
| 拓扑分子极性表面积 | 133 |
| 分子量 | 629.7 |
1.
CLIX.—Contributions to our knowlegde of the aconite alkaloids. Part XVI. Indaconitine, the alkaloid of Aconitum chasmanthum
Wyndham Rowland Dunstan,Albert Edward Andrews J. Chem. Soc. Trans. 1905 87 1620
2.
Physiological chemistry
J. Chem. Soc. Abstr. 1906 90 B39
3.
CLXI.—Contributions to our knowlegde of the aconite alkaloids. Part XVIII. The aconitine group of alkaloids
Wyndham Rowland Dunstan,Thomas Anderson Henry J. Chem. Soc. Trans. 1905 87 1650
4.
Structures of falaconitine and mithaconitine, two novel diterpenoid alkaloids from Aconitum falconeri Stapf.
S. William Pelletier,Naresh V. Mody,H. S. Puri J. Chem. Soc. Chem. Commun. 1977 12
5.
Proceedings of the Chemical Society, Vol. 21, No. 299
Proc. Chem. Soc. London 1905 21 215
6.
Spatial distribution and comparative analysis of Aconitum alkaloids in Fuzi using DESI-MSI and UHPLC-QTOF-MS
Zhenhui Ren,Huixia Zhang,Liu Yang,Xin Chen,Shuai Zhang,Shiqi Chen,Daowen Li,Cun Li,Haiyang Jiang Analyst 2023 148 1603
7.
Diterpenoid alkaloids
M. S. Yunusov Nat. Prod. Rep. 1993 10 471
8.
CLX.—Contributions to our knowledge of the aconite alkaloids. Part XVII. Bikhaconitine, the alkaloid of Aconitum spicatum
Wyndham Rowland Dunstan,Albert Edward Andrews J. Chem. Soc. Trans. 1905 87 1636
9.
Diterpenoid alkaloids
S. W. Pelletier,S. W. Page Nat. Prod. Rep. 1984 1 375
10.
Organic chemistry–heterocyclic division
John Theodore Hewitt Annu. Rep. Prog. Chem. 1905 2 129
物理化学性质
沸 点：692.8°C at 760 mmHg
折 射 率：1.603
闪 光 点：372.8°C
密 度：1.33g/cm3
产品用途
应用领域
上下游产品信息
化学品安全说明书(MSDS)
储运特性
印乌头碱的质谱图
