3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
0.1860 -0.5351 2.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 0.9284 1.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 3.0629 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 2.5969 -0.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4117 -0.6101 1.1638 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1267 0.6846 0.6950 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6833 0.5677 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 -0.6874 -1.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9880 -0.7601 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 -1.8188 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1667 1.8648 0.8455 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8120 -1.9449 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 0.2515 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0474 0.0702 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 -2.1408 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 1.6432 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 -1.4304 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 -2.1939 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -0.8167 -2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 -0.5672 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 0.6056 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1374 0.8046 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7680 0.4248 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2501 1.4739 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8431 0.5457 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8774 -2.7574 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 -1.7369 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 2.0165 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 -2.1374 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 -2.8296 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1137 -2.8227 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4314 -2.5333 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9010 -1.9008 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5050 -1.5374 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 -3.2381 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -1.7778 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 -0.9848 -3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 -1.6633 -2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2607 0.0858 -2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 -1.4270 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 1.7713 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 -1.3430 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 0.3023 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1966 0.2170 -2.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0173 1.6974 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1343 0.6099 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9979 1.8905 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1443 0.4886 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1890 3.7987 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7266 0.4409 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5558 1.2336 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 40 1 0 0 0 0
2 6 1 0 0 0 0
2 41 1 0 0 0 0
3 11 1 0 0 0 0
3 49 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 18 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
4.2 InChI
InChI=1S/C19H28O4/c1-5-17(4)9-10-18(22)12-7-6-8-16(2,3)13(12)14(20)15(21)19(18,23)11-17/h5,15,21-23H,1,6-11H2,2-4H3/t15-,17-,18-,19+/m0/s1
4.3 InChIKey
SLJLRTXXPOAPDF-DSLXNQLJSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@]2(C3=C(C(=O)[C@@H]([C@@]2(C1)O)O)C(CCC3)(C)C)O)C=C
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)
