CAS No.: 461054-93-3 — tert-Butyl 3-((3S,6S,12aS)-6-isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-3-yl)propanoate (Ko 143)

1. Primary Information

English name:	tert-Butyl 3-((3S,6S,12aS)-6-isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-3-yl)propanoate
CAS No.:	461054-93-3
Molecular formula:	C₂₆H₃₅N₃O₅
Molecular weight:	469.6 g/mol
SMILES:	CC(C)CC1C2=C(CC3N1C(=O)C(NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC
Structural class:
Other identifiers:	3-(6-isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino(1',2'-1,6)pyrido(3,4-b)indol-3-yl)propionic acid tert-butyl ester Ko 143 Ko-143 Ko143 cpd tert-butyl-3-(6-isobutyl-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino(1',2'-1,6)pyrido(3,4-b)indol-3-yl)propanoate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	99%	480	-20℃	in stock	-
Kehua Intelligence	10mg	99%	832	-20℃	in stock	-
Kehua Intelligence	25mg	99%	1600	-20℃	in stock	-
Kehua Intelligence	50mg	99%	3072	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 69 72 0 1 0 0 0 0 0999 V2000 -1.6676 2.1346 -1.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 0.2664 3.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9680 -2.5885 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 -0.5576 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 -1.3563 1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 1.0936 0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 0.4070 -1.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 0.9828 1.7439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 1.5676 -0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2810 0.0571 1.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0474 0.6138 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.1943 1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -0.2134 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 2.9703 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 0.8834 0.3242 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5444 1.4769 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 0.4719 2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 3.5224 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -0.9568 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.5486 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 1.5997 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 2.6208 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 3.7046 -2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 -1.9375 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 -1.0774 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 1.0213 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 -2.4736 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 -2.0490 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 -0.4379 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 -1.8905 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5043 -2.1142 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1645 -2.4572 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 -2.7287 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2455 -1.8127 -2.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 1.5919 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -0.8754 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 0.6023 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -1.1348 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 3.6601 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 2.9628 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 -0.1788 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 4.5100 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 0.7713 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 1.2500 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 1.5356 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9578 2.6683 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 2.2326 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 2.0580 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5763 3.3514 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 2.7587 -2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 4.2219 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 4.3179 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -2.2787 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 -0.7068 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1415 1.5643 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1251 1.1275 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 -3.2304 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7496 -1.0478 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8471 -2.3510 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4447 -2.6489 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9772 -1.7232 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5477 -3.3483 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9544 -2.7744 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -2.1925 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -3.6688 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -3.0157 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4379 -2.8008 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1140 -1.1736 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 -1.3604 -3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 29 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate

4.2 InChI

InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1

4.3 InChIKey

NXNRAECHCJZNRF-JBACZVJFSA-N

4.4 Canonical SMILES

CC(C)CC1C2=C(CC3N1C(=O)C(NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC

4.5 Isomeric SMILES

CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC

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)