CAS No.: 117048-59-6 — Combretastatin A4 (康普瑞汀)

1. Primary Information

English name:	Combretastatin A4
CAS No.:	117048-59-6
Molecular formula:	C₁₈H₂₀O₅
Molecular weight:	316.3 g/mol
SMILES:	COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O
Structural class:
Other identifiers:	1-(3,4,5-trimethoxyphenyl)-2-(3'-hydroxy-4'-methoxyphenyl)ethene 2-methoxy-5-((z)-2-(3,4,5-trimethoxyphenyl)vinyl)phenyl dihydrogen phosphate 3,4,5-trimethoxy-3'-hydroxy-4'-methoxystilbene CA4DP combretastatin A-4

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	240	2-8℃	in stock	-
Kehua Intelligence	100mg	≥98%	288	2-8℃	in stock	-
Kehua Intelligence	250mg	≥98%	592	2-8℃	in stock	-
Kehua Intelligence	1g	≥98%	1760	2-8℃	in stock	-
Kehua Intelligence	5g	≥98%	6000	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 43 44 0 0 0 0 0 0 0999 V2000 3.4877 1.5894 0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -0.8008 1.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 1.8237 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 1.5954 0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 0.5144 2.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -1.6127 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 0.5333 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -0.6689 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 0.6550 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -1.7494 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -0.4253 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -2.7541 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0028 -1.6246 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -2.7526 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 -1.0853 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -1.0822 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -0.0036 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 0.5388 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 -0.0005 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 2.0911 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -0.4620 2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 2.7808 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 2.9000 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -2.6844 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -0.3219 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 -3.6622 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 -3.6491 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -1.5048 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 -1.4909 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 0.4170 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 1.3237 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 2.9506 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2492 2.4326 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 -0.6133 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 0.5880 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -1.1084 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 3.0907 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 3.6576 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 2.3685 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 1.2299 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8328 3.0454 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7367 3.0585 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 3.6330 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 17 1 0 0 0 0 5 40 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

4.2 InChI

InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-

4.3 InChIKey

HVXBOLULGPECHP-WAYWQWQTSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)O

4.5 Isomeric SMILES

COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)