CAS No.: 53729-52-5 — Bruceantinol (鸦胆亭醇)

1. Primary Information

English name:	Bruceantinol
CAS No.:	53729-52-5
Molecular formula:	C₃₀H₃₈O₁₃
Molecular weight:	606.6 g/mol
SMILES:	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O
Structural class:
Other identifiers:	bruceantinol methyl (11beta,12alpha,15beta)-15-(((2E)-4-acetoxy-3,4-dimethyl-2-pentenoyl)oxy)-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate picras-3-en-21-oic acid, 15-(((2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	HPLC≥97.5%	2560	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 81 85 0 1 0 0 0 0 0999 V2000 -1.3783 3.2503 0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -1.2832 1.9457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0826 2.6911 -1.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 1.3058 -1.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 0.1001 0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 2.6780 -0.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 4.0393 1.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -2.1376 1.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3193 -2.6899 -0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2253 -1.5113 -2.9182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 -1.5628 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2748 -1.5198 -0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 -0.7323 -2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 0.9571 1.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5185 0.5546 -0.4226 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4628 1.1436 0.9951 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0093 0.0029 -0.4325 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3686 2.3862 0.1244 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2906 -0.1024 2.0637 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1603 1.6097 -1.5177 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0986 -1.1599 0.6145 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3393 2.4034 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 2.1756 -1.3538 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7299 -0.6242 2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 -0.1264 0.6580 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3088 -0.6096 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 1.0795 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 -1.9471 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 3.1435 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -1.2478 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 -1.3776 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1218 -2.0237 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 -2.7020 1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -0.6924 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 3.3182 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 -0.3220 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 -1.1682 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 -0.7186 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7994 -2.6284 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 -0.9661 2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 0.7465 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1002 -1.4236 -1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0908 -2.3084 -2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -0.3275 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 1.4302 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 0.2907 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 1.1115 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -1.9062 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2187 2.5868 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 2.7356 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 3.1356 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 0.1518 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -1.4351 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 -0.4704 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 -1.3041 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 0.1812 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9478 1.5853 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1379 1.8371 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 0.6532 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 3.2432 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 1.7848 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 -2.0086 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6839 -3.3453 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9978 -3.3504 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6044 -2.5921 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 4.3658 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 3.2417 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 2.8079 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 0.7069 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 -3.2453 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -3.0404 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -2.7757 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7563 -0.7146 2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.3765 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5933 -2.0249 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8002 0.9057 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3099 1.0875 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 1.4235 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1073 -1.9882 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9322 -3.3476 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 -2.2318 -3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 60 1 0 0 0 0 4 23 1 0 0 0 0 4 61 1 0 0 0 0 5 25 1 0 0 0 0 5 34 1 0 0 0 0 6 29 1 0 0 0 0 6 35 1 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 32 1 0 0 0 0 9 65 1 0 0 0 0 10 31 2 0 0 0 0 11 34 2 0 0 0 0 12 38 1 0 0 0 0 12 42 1 0 0 0 0 13 42 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 23 1 0 0 0 0 18 29 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 31 32 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

4.2 InChI

InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1

4.3 InChIKey

SREUSBYRKOPNJK-AJPRWBMOSA-N

4.4 Canonical SMILES

CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O

4.5 Isomeric SMILES

CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O

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)

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)