Table 2. 17α-Estradiol.

Position	Chemical Shift (ppm)		1H-1H NOEs*
	δH	δC
1	7.02	126.0	2(m); 9(w); 11β(w)
2	6.46	112.6	1(m)
3	—	154.8
4	6.39	114.8	6α(m); 6β(w)
5	—	137.1
6α	2.65	29.2	4(m); 7α(w)
6β	2.68		4(w); 7β(w); 8(w)
7α	1.26	27.8	6α(w); 7β(s); 9(m)
7β	1.78		6β(w); 7α(s); 8(m)
8	1.22	38.8	7β(m); 18(m)
9	2.02	43.3	7α(m); 11α(w); 12α(w); 14(w)
10	—	130.4
11α	2.23	26.0	9(w); 11β(s); 12α(w)
11β	1.29		11α(s); 18(m)
12α	1.71	31.4	9(w); 11α(w); 12β(s); 14(m)
12β	1.40		12α(s); 17(w); 18(w)
13	—	45.0
14	1.51	47.2	9(w); 12α(m); 15α(m)
15α	1.67	23.8	14(m); 15β(s); 16α(w); 16β(w)
15β	1.12		15α(s); 16α(w); 18(w)
16α	1.34	32.0	15α(w); 15β(w); 16β(s); 17(w)
16β	2.01		15α(w); 16α(s); 17(m); 18(w)
17	3.54	77.9	12β(w); 16α(w); 16β(m); 18(m)
18	0.58	16.9	8(m); 11β(m); 12β(w); 15β(w); 16β(w); 17(m)

^*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.