3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.4510 0.1045 -1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 -0.3282 1.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 -2.4998 0.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 1.3056 0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3652 -0.1003 -0.1640 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8410 -0.5605 -0.0575 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8336 0.0274 0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7356 0.9291 -0.2494 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4947 1.5718 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 2.2052 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4575 -1.2982 0.3569 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1753 1.5277 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 -1.5090 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5733 1.5992 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8352 -0.8220 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 -1.0498 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 -0.6241 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -0.4785 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3889 -0.2054 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3073 1.5842 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 2.6532 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 1.2504 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 2.2490 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8228 3.2349 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6745 -1.1885 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 1.9662 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 1.7746 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -1.4542 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 -2.5391 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 0.9068 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 2.6121 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 1.5451 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 -1.8871 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 -0.3179 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 -1.2643 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 -1.9693 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7433 0.0655 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4604 -2.6534 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5998 0.4085 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9560 -1.2336 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3332 -0.9544 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 0.5873 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6213 -0.9521 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 -0.8854 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 37 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1aS,2aR,5R,5aS,6S,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-5,6-diol
4.2 InChI
InChI=1S/C15H26O3/c1-9(2)15(17)6-5-13(3)8-11-14(4,18-11)7-10(16)12(13)15/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14+,15+/m0/s1
4.3 InChIKey
ZCDLQSJEDFNXTD-BBZRCZKMSA-N
4.4 Canonical SMILES
CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@H](C2)O3)C)O)C)O
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)
