Table 1. 17β-Estradiol (E2).
| Position | Chemical Shift (ppm) | 1H-1H NOEs* | |
|---|---|---|---|
| δH | δC | ||
| 1 | 7.00 | 126.0 | 2(m); 9 (w); 11β(w) |
| 2 | 6.47 | 112.7 | 1(m) |
| 3 | — | 154.8 | |
| 4 | 6.39 | 114.9 | 6α(m); 6β(w) |
| 5 | — | 137.1 | |
| 6α | 2.65 | 29.1 | 4(m); 7α(w) |
| 6β | 2.68 | 4(w); 7β(w); 8(w) | |
| 7α | 1.19 | 26.9 | 6α(w); 7β(s); 9(m) |
| 7β | 1.74 | 6β(w); 7α(s); 8(m) | |
| 8 | 1.24 | 38.7 | 7β(m); 18(m) |
| 9 | 2.03 | 43.5 | 7α(m); 11α(w); 14(w) |
| 10 | — | 130.4 | |
| 11α | 2.19 | 26.0 | 9(w); 11β(s); 12α(w) |
| 11β | 1.27 | 11α(s); 18(m) | |
| 12α | 1.13 | 36.5 | 11α(w); 12β(s); 14(w); 17(w) |
| 12β | 1.80 | 12α(s);18(w) | |
| 13 | — | 42.8 | |
| 14 | 1.07 | 49.5 | 9(w); 12α(w); 15α(m) |
| 15α | 1.55 | 22.7 | 14(m); 15β(s); 16α(w); 16β(w) |
| 15β | 1.21 | 15α(s); 16α(w); 18(m) | |
| 16α | 1.85 | 29.8 | 15α(w); 15β(w); 16β(s); 17(m) |
| 16β | 1.34 | 15α(w); 16α(s); 17(w); 18(w) | |
| 17 | 3.48 | 80.0 | 12α(w);16α(m); 16β(w) |
| 18 | 0.63 | 11.2 | 8(m); 11β(m); 12β(w); 15β(m); 16β(w) |
*
NOE intensities were categorized as “strong” (s), “medium” (m) and “weak” (w), and were converted into upper limit distance constraints of 2.7, 3.5, and 5.0 Å in the molecular dynamics calculations, respectively.