3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
3.1915 2.7559 1.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 1.8458 -2.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 -3.1420 1.6447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -3.5555 -0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 -0.7662 1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2785 -1.6016 -2.6425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6782 1.8930 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4675 1.9913 -0.3915 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1478 -0.8182 0.9868 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9399 -0.8082 0.3364 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 0.8106 -0.8844 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3383 1.5116 0.9774 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1059 1.4387 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 2.6321 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4217 3.1254 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2116 3.2377 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4994 2.7139 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 3.4472 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6266 1.8074 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9163 1.3781 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 -0.1368 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2084 0.2825 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0012 0.4710 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 0.0659 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 -0.7287 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 -0.9175 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6792 3.3280 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7667 4.1632 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 0.4468 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0878 -0.1772 -2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -1.9322 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 -2.1323 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6679 -1.9447 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8914 -2.3648 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 -0.7628 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4095 -1.3877 -1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 -5.0055 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 -4.1128 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3416 -4.2120 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 -0.6476 2.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -2.1916 -3.9311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 0.3185 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3029 1.2425 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5812 1.6876 -2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9572 0.7935 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 3.2461 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4172 2.2700 2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7976 3.4923 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7452 3.8625 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0183 3.1300 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5219 4.0263 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 -0.2341 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1530 0.3238 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4340 2.9474 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9108 4.2240 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0840 4.2357 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3483 4.6921 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 1.3687 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6971 0.5789 -2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 -2.8651 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 -2.8988 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -5.5344 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0603 -5.7533 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 -3.6361 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0465 -4.7263 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1966 -4.8973 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 -3.5080 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5948 0.3047 3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9975 -0.6756 2.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 -1.4811 3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5504 -2.3030 -4.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 -3.1814 -3.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0472 -1.5477 -4.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 2 0 0 0 0
3 33 1 0 0 0 0
3 38 1 0 0 0 0
4 34 1 0 0 0 0
4 39 1 0 0 0 0
5 35 1 0 0 0 0
5 40 1 0 0 0 0
6 36 1 0 0 0 0
6 41 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 21 2 0 0 0 0
9 25 1 0 0 0 0
10 22 2 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 27 2 0 0 0 0
18 28 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
25 31 2 0 0 0 0
26 32 2 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 35 1 0 0 0 0
29 58 1 0 0 0 0
30 36 1 0 0 0 0
30 59 1 0 0 0 0
31 33 1 0 0 0 0
31 60 1 0 0 0 0
32 34 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6aS)-3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
4.2 InChI
InChI=1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1
4.3 InChIKey
RWZVMMQNDHPRQD-SFTDATJTSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)N3CC(=C)CC3C=N2)OCCCOC4=C(C=C5C(=C4)N=CC6CC(=C)CN6C5=O)OC
4.5 Isomeric SMILES
COC1=C(C=C2C(=C1)C(=O)N3CC(=C)C[C@H]3C=N2)OCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CC(=C)CN6C5=O)OC
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)
