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Tubocurarine
CAS: 57-94-3 | C37H42Cl2N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-94-3
Molecular Formula:
C37H42Cl2N2O6
Molecular Mass:
681.66 g/mol
Names and Synonyms:
Tubocurarine
13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride (1:1:1), (13aR,25aS)-
Tubocurarine, chloride, hydrochloride, (+)-
Tubocuraranium, 7′,12′-dihydroxy-6,6′-dimethoxy-2,2′,2′-trimethyl-, chloride, hydrochloride
13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride, (13aR,25aS)-
13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, tubocuraranium deriv.
Amerizol
d-Paracurarine chloride
Tubarine
(+)-Tubocurarine chloride
d-Tubocurarine chloride
d-Tubocurarine dichloride
Delacurarine
Tubadil
Tubocurarine chloride
Dextrotubocurarine chloride
d-Tubocurarine hydrochloride
Tubocurarine hydrochloride
(+)-Tubocurarine hydrochloride
Tubocurarine
Intocostrine T
Amelizol
(+)-Tubocurarine dichloride
d-Tubocurarine
D-Tubocurarine
13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3′,2′:14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,14,14-trimethyl-, chloride, hydrochloride, [13aR-(13aR*,25aS*)]-
d-(+)-Tubocurarine chloride
Curarin HAF
Introcostrin
Identifiers:
SMILES:
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.Cl
InChI:
InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1
Key Properties
Melting Point
270 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 681.66 g/mol | CAS Common Chemistry |
| 681.6569999999999 g/mol | RDKit | |
| 680.241992424 g/mol | RDKit | |
| Canonical SMILES | [Cl-].Cl.OC1=CC=C2C=C1OC=3C=C4C(=CC3OC)CCN(C)C4CC5=CC=C(OC=6C(O)=C(OC)C=C7C6C(C2)[N+](C)(C)CC7)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GXFZCDMWGMFGFL-KKXMJGKMSA-N | CAS Common Chemistry |
| Melting Point | 270 °C (decomp) | CAS Common Chemistry |
| Name | Tubocurarine | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 83.45 Ų | RDKit |
| LogP | 6.912600000000008 | RDKit |
| Molar Refractivity | 184.53019999999952 | RDKit |
